(3S,5R)-1-(2-phenylethyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 320961
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c25-20(23-13-19-8-4-5-10-22-19)17-12-18(21(26)27)15-24(14-17)11-9-16-6-2-1-3-7-16/h1-8,10,17-18H,9,11-15H2,(H,23,25)(H,26,27)/t17-,18+/m1/s1
• InChIKey: DNWVSQAQESMYTI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(2-phenylethyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(2-phenylethyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(2-phenylethyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.968929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.94268596
• LogD (pH = 7.4): -0.9166302
• Log P: -0.9161214
• Molar Refractivity: 102.3219 cm^3
• Polarizability: 39.878304 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -1.58
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7