4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 592768
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(CC(CO)(CCC1)CCOC)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-22-10-8-17(13-19)7-2-9-18(12-17)11-14-3-5-15(6-4-14)16(20)21/h3-6,19H,2,7-13H2,1H3,(H,20,21)
• InChIKey: REEOFFZZQKRKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6594567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1969837
• LogD (pH = 7.4): -1.2030294
• Log P: -1.19377
• 摩尔折射率: 85.9242 cm^3
• 极化性: 33.179993 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: 1.26
• LOG S: -2.52
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7