2-(2-butoxy-5-methylphenyl)-2-(4-hydroxypiperidin-1-yl)acetic acid

• ChemBase编号: 646334
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: c1(C(N2CCC(CC2)O)C(=O)O)c(ccc(c1)C)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1C(C(=O)O)N1CCC(CC1)O)C
• InChI: InChI=1S/C18H27NO4/c1-3-4-11-23-16-6-5-13(2)12-15(16)17(18(21)22)19-9-7-14(20)8-10-19/h5-6,12,14,17,20H,3-4,7-11H2,1-2H3,(H,21,22)
• InChIKey: PYBQGMJOEDMFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butoxy-5-methylphenyl)-2-(4-hydroxypiperidin-1-yl)acetic acid
• IUPAC传统名: (2-butoxy-5-methylphenyl)(4-hydroxypiperidin-1-yl)acetic acid
• 别名: (2-butoxy-5-methylphenyl)(4-hydroxypiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5780585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1216251
• LogD (pH = 7.4): -0.13856697
• Log P: -0.12156656
• 摩尔折射率: 89.5329 cm^3
• 极化性: 34.95324 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -5.95
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7