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Chemical ID: 5830170
Chemical ID:
5830170
Name [?]:
N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidine-4-carboxamide
SMILES [?]:
CCN(Cc1ccccc1)C(=O)C2CCN(CC2)Cc3ccc(cc3)SC
InChi [?]:
InChI=1/C23H30N2OS/c1-3-25(18-19-7-5-4-6-8-19)23(26)21-13-15-24(16-14-21)17-20-9-11-22(27-2)12-10-20/h4-12,21H,3,13-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,8,7,9,6,10,21,25,22,24,14,18,15,17,19,4,5,20,13,23,11,16,3,12,26/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:27nCCNCCCCCCCCOCCCNCCCCCCCCCSC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4754 |
Area: | 623.566 |
Solvation: | -3.11375 |
Coulombic: | -24.2765 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.563 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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