1-(cyclopentylcarbamoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 576904
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C18H25N3O4/c1-13-15(7-4-10-19-13)25-18(16(22)23)8-11-21(12-9-18)17(24)20-14-5-2-3-6-14/h4,7,10,14H,2-3,5-6,8-9,11-12H2,1H3,(H,20,24)(H,22,23)
• InChIKey: QKOFWCRWDWRQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylcarbamoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclopentylcarbamoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[(cyclopentylamino)carbonyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4572716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84910953
• LogD (pH = 7.4): -2.1739757
• Log P: -0.7053194
• 摩尔折射率: 90.7891 cm^3
• 极化性: 35.42885 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.74
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4