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

• ChemBase编号: 789705
• 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)NCc2cnccc2)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)NCc1cccnc1
• InChI: InChI=1S/C22H23N3O4/c26-21(24-11-15-4-3-7-23-10-15)17-8-18(22(27)28)13-25(12-17)14-19-9-16-5-1-2-6-20(16)29-19/h1-7,9-10,17-18H,8,11-14H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: CHKUDUJHYZAWPH-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6413832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2747983
• LogD (pH = 7.4): -1.2087901
• Log P: -1.2076228
• 摩尔折射率: 106.8077 cm^3
• 极化性: 42.484608 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