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Chemical ID: 4122252
Chemical ID:
4122252
Name [?]:
4-oxo-4-[4-(1-piperidylmethyl)phenyl]amino-butanoic acid
SMILES [?]:
c1cc(ccc1CN2CCCCC2)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C16H22N2O3/c19-15(8-9-16(20)21)17-14-6-4-13(5-7-14)12-18-10-2-1-3-11-18/h4-7H,1-3,8-12H2,(H,17,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:11,10,12,1,5,2,4,17,18,9,13,7,6,3,15,19,14,8,16,20,21/E:(2,3)(4,5)(6,7)(10,11)(20,21)/rA:21nCCCCCCCNCCCCCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s3;s14;d15;s15;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.27131 |
Area: | 508.653 |
Solvation: | -3.44501 |
Coulombic: | -49.9243 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.26 |
LogP (Chemaxon): | -2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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