2-(4-{[2-(methylcarbamoyl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 657661
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-17-16(21)14-4-2-3-9-18(14)10-12-5-7-13(8-6-12)22-11-15(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,17,21)(H,19,20)
• InChIKey: CFARCUUXVCEAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(methylcarbamoyl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[2-(methylcarbamoyl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: [4-({2-[(methylamino)carbonyl]piperidin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.190937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.533286
• LogD (pH = 7.4): -1.7207484
• Log P: -1.5347791
• 摩尔折射率: 81.8393 cm^3
• 极化性: 31.959381 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.98
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6