(3S,5R)-1-[(4-methoxyphenyl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 680346
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-28-19-6-4-15(5-7-19)12-24-13-17(9-18(14-24)21(26)27)20(25)23-11-16-3-2-8-22-10-16/h2-8,10,17-18H,9,11-14H2,1H3,(H,23,25)(H,26,27)/t17-,18+/m1/s1
• InChIKey: GCCRNEHSMJSUQX-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(4-methoxyphenyl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(4-methoxyphenyl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(4-methoxybenzyl)-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0599136
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5081096
• LogD (pH = 7.4): -1.4495505
• Log P: -1.4463807
• Molar Refractivity: 104.5523 cm^3
• Polarizability: 40.63873 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.68
• LOG S: -1.28
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 7