2-hydroxy-5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 388136
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCCOC)CCCC1)O
• Canonical SMILES: COCCCC1CCCCN1Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H25NO4/c1-22-10-4-6-14-5-2-3-9-18(14)12-13-7-8-16(19)15(11-13)17(20)21/h7-8,11,14,19H,2-6,9-10,12H2,1H3,(H,20,21)
• InChIKey: VUBRAGDQAJXXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[2-(3-methoxypropyl)-1-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.2587993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6280825
• LogD (pH = 7.4): 0.6218843
• Log P: 0.6280457
• 摩尔折射率: 86.2035 cm^3
• 极化性: 33.16682 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: 2.95
• LOG S: -3.38
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7