2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 674184
• 分子式: C16H22ClNO4
• 平均质量: 327.80318
• 单一同位素质量: 327.12373587
• SMILES: c1(C(N2CCC(CC2)CO)C(=O)O)c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1C(N1CCC(CC1)CO)C(=O)O)Cl
• InChI: InChI=1S/C16H22ClNO4/c1-2-22-14-4-3-12(17)9-13(14)15(16(20)21)18-7-5-11(10-19)6-8-18/h3-4,9,11,15,19H,2,5-8,10H2,1H3,(H,20,21)
• InChIKey: WIULXHJEYZDVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (5-chloro-2-ethoxyphenyl)[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• 别名: (5-chloro-2-ethoxyphenyl)[4-(hydroxymethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3267717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5280792
• LogD (pH = 7.4): -0.600291
• Log P: -0.52742285
• 摩尔折射率: 84.9895 cm^3
• 极化性: 33.249947 Å^3
• 极化表面积: 70.0 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: 2.57
• LOG S: -5.86
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6