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Chemical ID: 4502722
Chemical ID:
4502722
Name [?]:
(4-benzyloxy-3-bromo-5-methoxy-phenyl)-(1-piperidyl)methanone
SMILES [?]:
COc1cc(cc(c1OCc2ccccc2)Br)C(=O)N3CCCCC3
InChi [?]:
InChI=1/C20H22BrNO3/c1-24-18-13-16(20(23)22-10-6-3-7-11-22)12-17(21)19(18)25-14-15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,23,13,15,22,24,12,16,21,25,6,4,10,11,5,7,3,8,18,17,20,19,2,9/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCOCCCCCCOCCCCCCCBrCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s7;s5;d18;s18;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22BrNO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.58661 |
Area: | 562.575 |
Solvation: | -4.47776 |
Coulombic: | -33.792 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.298 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.5 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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