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Chemical ID: 6125365
Chemical ID:
6125365
Name [?]:
3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propyl-piperidin-4-ol
SMILES [?]:
CCCC1C(NC(C(C1(C#Cc2ccccc2)O)C)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C29H31NO/c1-3-13-26-28(25-18-11-6-12-19-25)30-27(24-16-9-5-10-17-24)22(2)29(26,31)21-20-23-14-7-4-8-15-23/h4-12,14-19,22,26-28,30-31H,3,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,15,23,29,14,16,22,24,28,30,3,13,17,21,25,27,31,11,10,8,12,20,26,4,7,5,9,6,18/E:(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)/rA:31cCCCCCNCCCCCCCCCCCOCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s9;t10;s11;s12;d13;s14;d15;d12s16;s9;s8;s7;s20;d21;s22;d23;d20s24;s5;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31NO |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 13.9152 |
Area: | 655.599 |
Solvation: | -2.47478 |
Coulombic: | -33.6811 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 409.563 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 7.14 |
LogP (Chemaxon): | 6.78 |
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.
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