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

• ChemBase ID: 823165
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1oc2c(c1)cccc2
• Canonical SMILES: O=C([C@H]1CN(Cc2cc3c(o2)cccc3)C[C@H](C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C22H23N3O4/c26-21(24-11-18-6-3-4-8-23-18)16-9-17(22(27)28)13-25(12-16)14-19-10-15-5-1-2-7-20(15)29-19/h1-8,10,16-17H,9,11-14H2,(H,24,26)(H,27,28)/t16-,17+/m1/s1
• InChIKey: QODDHNGYCIZNGS-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2709372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1517043
• LogD (pH = 7.4): -1.1274713
• Log P: -1.125268
• Molar Refractivity: 106.2855 cm^3
• Polarizability: 42.48545 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.21
• LOG S: -1.8
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 6