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Chemical ID: 4768847
Chemical ID:
4768847
Name [?]:
4-[(1-benzyl-4-piperidyl)amino]-4-oxo-but-2-enoic acid
SMILES [?]:
c1ccc(cc1)CN2CCC(CC2)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C16H20N2O3/c19-15(6-7-16(20)21)17-14-8-10-18(11-9-14)12-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,17,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,17,18,10,12,9,13,7,4,11,15,19,14,8,16,20,21/E:(2,3)(4,5)(8,9)(10,11)(20,21)/rA:21nCCCCCCCNCCCCCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;d15;s15;w17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.22662 |
Area: | 496.387 |
Solvation: | -4.18306 |
Coulombic: | -52.2715 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 288.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.48 |
LogP (Chemaxon): | -2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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