(3S,5R)-1-(2-chlorobenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 395347
• Molecular Formular: C20H20ClN3O4
• Molecular Mass: 401.8435
• Monoisotopic Mass: 401.11423382
• SMILES: N1(C(=O)c2c(Cl)cccc2)C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C20H20ClN3O4/c1-12-6-7-15(9-22-12)23-18(25)13-8-14(20(27)28)11-24(10-13)19(26)16-4-2-3-5-17(16)21/h2-7,9,13-14H,8,10-11H2,1H3,(H,23,25)(H,27,28)/t13-,14+/m1/s1
• InChIKey: FDNAMVSBZNFVHT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(2-chlorobenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(2-chlorobenzoyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(2-chlorobenzoyl)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7828984
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14285433
• LogD (pH = 7.4): -1.3676817
• Log P: 0.60802144
• Molar Refractivity: 104.7603 cm^3
• Polarizability: 39.463554 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -3.76
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4