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Chemical ID: 4765351
Chemical ID:
4765351
Name [?]:
1-benzyl-4-phenethylamino-piperidine-4-carbonitrile
SMILES [?]:
c1ccc(cc1)CCNC2(CCN(CC2)Cc3ccccc3)C#N
InChi [?]:
InChI=1/C21H25N3/c22-18-21(23-14-11-19-7-3-1-4-8-19)12-15-24(16-13-21)17-20-9-5-2-6-10-20/h1-10,23H,11-17H2
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,3,5,18,22,7,11,15,8,12,14,16,23,4,17,10,24,9,13/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:24nCCCCCCCCNCCCNCCCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s10;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8538 |
Area: | 560.369 |
Solvation: | -2.15545 |
Coulombic: | -20.9467 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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