2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 456879
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-22-10-8-17(13-19)7-4-9-18(12-17)11-14-5-2-3-6-15(14)16(20)21/h2-3,5-6,19H,4,7-13H2,1H3,(H,20,21)
• InChIKey: FFLBZQCHHNPQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]methyl}benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.52

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.2056968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1956176
• LogD (pH = 7.4): -1.2020743
• Log P: -1.1946001
• 摩尔折射率: 85.9242 cm^3
• 极化性: 33.18036 Å^3
• 极化表面积: 70.0 Å^2