2-methoxy-5-[(3-propoxypiperidin-1-yl)methyl]benzoic acid

• ChemBase编号: 652575
• 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)CN1CC(OCCC)CCC1)OC
• Canonical SMILES: CCCOC1CCCN(C1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C17H25NO4/c1-3-9-22-14-5-4-8-18(12-14)11-13-6-7-16(21-2)15(10-13)17(19)20/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: VGSFHTNSOHOTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(3-propoxypiperidin-1-yl)methyl]benzoic acid
• IUPAC传统名: 2-methoxy-5-[(3-propoxypiperidin-1-yl)methyl]benzoic acid
• 别名: 2-methoxy-5-[(3-propoxypiperidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2090106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.014472391
• LogD (pH = 7.4): -0.06163204
• Log P: -0.014670324
• 摩尔折射率: 85.8474 cm^3
• 极化性: 33.23757 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.21
• LOG S: -3.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7