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Chemical ID: 5854784
Chemical ID:
5854784
Name [?]:
[1-[(2-chloro-6-fluoro-phenyl)methyl]-4-piperidyl]-(3,3,5-trimethyl-7-azabicyclo[3.2.1]oct-7-yl)-methanone
SMILES [?]:
CC1(CC2CC(C1)(CN2C(=O)C3CCN(CC3)Cc4c(cccc4Cl)F)C)C
InChi [?]:
InChI=1/C23H32ClFN2O/c1-22(2)11-17-12-23(3,14-22)15-27(17)21(28)16-7-9-26(10-8-16)13-18-19(24)5-4-6-20(18)25/h4-6,16-17H,7-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,27,22,23,21,13,17,14,16,3,5,18,7,8,12,4,19,24,20,10,2,6,25,26,15,9,11/E:(1,2)(7,8)(9,10)/rA:28cCCCCCCCCNCOCCCNCCCCCCCCCClFCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;s19;d20;s21;d22;d19s23;s24;s20;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32ClFN2O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.7435 |
Area: | 592.222 |
Solvation: | -3.06207 |
Coulombic: | -26.6468 |
Bond Count [?]
All: | 31 |
Single: | 27 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 406.964 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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