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Chemical ID: 5854733
Chemical ID:
5854733
Name [?]:
[1-[(3-benzyloxyphenyl)methyl]-4-piperidyl]-(3,3,5-trimethyl-7-azabicyclo[3.2.1]oct-7-yl)-methanone
SMILES [?]:
CC1(CC2CC(C1)(CN2C(=O)C3CCN(CC3)Cc4cccc(c4)OCc5ccccc5)C)C
InChi [?]:
InChI=1/C30H40N2O2/c1-29(2)17-26-18-30(3,21-29)22-32(26)28(33)25-12-14-31(15-13-25)19-24-10-7-11-27(16-24)34-20-23-8-5-4-6-9-23/h4-11,16,25-26H,12-15,17-22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,33,30,29,31,21,28,32,20,22,13,17,14,16,24,3,5,18,26,7,8,27,19,12,4,23,10,2,6,15,9,11,25/E:(1,2)(5,6)(8,9)(12,13)(14,15)/rA:34cCCCCCCCCNCOCCCNCCCCCCCCCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;s27;d28;s29;d30;d27s31;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.5538 |
Area: | 716.017 |
Solvation: | -4.34665 |
Coulombic: | -31.3738 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 460.651 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.04 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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