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

• ChemBase ID: 459860
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(C(=O)c2cc(ccc2)C)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)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C21H23N3O4/c1-13-4-3-5-15(8-13)20(26)24-11-16(9-17(12-24)21(27)28)19(25)23-18-7-6-14(2)22-10-18/h3-8,10,16-17H,9,11-12H2,1-2H3,(H,23,25)(H,27,28)/t16-,17+/m1/s1
• InChIKey: YMYLSYUDZYLQCX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.864307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11729561
• LogD (pH = 7.4): -1.4209098
• Log P: 0.5527688
• Molar Refractivity: 104.9967 cm^3
• Polarizability: 39.29122 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: 1.27
• LOG S: -3.06
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4