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

• ChemBase编号: 745554
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-17-16(21)13-7-4-5-9-18(13)10-12-6-2-3-8-14(12)22-11-15(19)20/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,17,21)(H,19,20)
• InChIKey: GDIBBGCYVVJSAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.363321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5191007
• LogD (pH = 7.4): -1.801213
• Log P: -1.5205412
• 摩尔折射率: 81.8393 cm^3
• 极化性: 31.959618 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