(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 735469
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: [C@@H]1(C(=O)NCc2ccncc2)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)NCc1ccncc1
• InChI: InChI=1S/C22H23N3O4/c26-21(24-11-15-5-7-23-8-6-15)17-9-18(22(27)28)13-25(12-17)14-19-10-16-3-1-2-4-20(16)29-19/h1-8,10,17-18H,9,11-14H2,(H,24,26)(H,27,28)/t17-,18+/m1/s1
• InChIKey: HAXNVDUCOFXNLV-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(1-benzofuran-2-ylmethyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6562223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3133144
• LogD (pH = 7.4): -1.2090852
• Log P: -1.2089283
• Molar Refractivity: 106.8077 cm^3
• Polarizability: 42.484352 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