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

• ChemBase ID: 645436
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: [C@@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1c(ccs1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@H]1CN(C[C@H](C1)C(=O)O)Cc1sccc1C
• InChI: InChI=1S/C19H23N3O3S/c1-12-5-6-26-17(12)11-22-9-14(7-15(10-22)19(24)25)18(23)21-16-4-3-13(2)20-8-16/h3-6,8,14-15H,7,9-11H2,1-2H3,(H,21,23)(H,24,25)/t14-,15+/m1/s1
• InChIKey: PEQKTDQQGCCUGR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6620216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5130368
• LogD (pH = 7.4): -0.43645778
• Log P: -0.43665463
• Molar Refractivity: 101.5575 cm^3
• Polarizability: 38.47011 Å^3
• Polar Surface Area: 82.53 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: 1.77
• LOG S: -3.43
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5