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

• ChemBase ID: 503669
• Molecular Formular: C20H20ClN3O4
• Molecular Mass: 401.8435
• Monoisotopic Mass: 401.11423382
• SMILES: N1(C(=O)c2c(Cl)cccc2)C[C@@H](C(=O)NCc2ncccc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)c1ccccc1Cl)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C20H20ClN3O4/c21-17-7-2-1-6-16(17)19(26)24-11-13(9-14(12-24)20(27)28)18(25)23-10-15-5-3-4-8-22-15/h1-8,13-14H,9-12H2,(H,23,25)(H,27,28)/t13-,14-/m0/s1
• InChIKey: JULRZIURWWNYII-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6674812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17173074
• LogD (pH = 7.4): -1.7449373
• Log P: 0.7621145
• Molar Refractivity: 102.7008 cm^3
• Polarizability: 39.54466 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -1.21
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5