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

• ChemBase编号: 823165
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(1-benzofuran-2-ylmethyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2709372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1517043
• LogD (pH = 7.4): -1.1274713
• Log P: -1.125268
• 摩尔折射率: 106.2855 cm^3
• 极化性: 42.48545 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.8
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 6