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Chemical ID: 4967239
Chemical ID:
4967239
Name [?]:
1-[2-[4-[2-(4-methoxyphenyl)-1-phenyl-ethyl]phenoxy]ethyl]piperidine
SMILES [?]:
COc1ccc(cc1)CC(c2ccccc2)c3ccc(cc3)OCCN4CCCCC4
InChi [?]:
InChI=1/C28H33NO2/c1-30-26-14-10-23(11-15-26)22-28(24-8-4-2-5-9-24)25-12-16-27(17-13-25)31-21-20-29-18-6-3-7-19-29/h2,4-5,8-17,28H,3,6-7,18-22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,29,13,15,28,30,12,16,5,7,18,22,4,8,19,21,27,31,25,24,9,6,11,17,3,20,10,26,2,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:31cCOCCCCCCCCCCCCCCCCCCCCOCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s10;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33NO2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7844 |
Area: | 670.725 |
Solvation: | -4.98372 |
Coulombic: | -23.0614 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.567 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.4 |
LogP (Chemaxon): | 6.27 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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