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

• ChemBase ID: 443596
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(C(=O)c2cc(ccc2)C)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H23N3O4/c1-14-5-4-6-15(9-14)20(26)24-12-16(10-17(13-24)21(27)28)19(25)23-11-18-7-2-3-8-22-18/h2-9,16-17H,10-13H2,1H3,(H,23,25)(H,27,28)/t16-,17-/m0/s1
• InChIKey: MXVDTXKRUALUOS-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7253957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17847076
• LogD (pH = 7.4): -1.7903006
• Log P: 0.71919054
• Molar Refractivity: 102.9372 cm^3
• Polarizability: 39.373737 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: -0.2
• LOG S: -1.82
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 5