2-[(4-cyanopiperidin-1-yl)methyl]-3,5-dimethoxybenzoic acid

• ChemBase编号: 755122
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CCC(C#N)CC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCC(CC1)C#N
• InChI: InChI=1S/C16H20N2O4/c1-21-12-7-13(16(19)20)14(15(8-12)22-2)10-18-5-3-11(9-17)4-6-18/h7-8,11H,3-6,10H2,1-2H3,(H,19,20)
• InChIKey: VNBGMXLSHXNHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyanopiperidin-1-yl)methyl]-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-[(4-cyanopiperidin-1-yl)methyl]-3,5-dimethoxybenzoic acid
• 别名: 2-[(4-cyanopiperidin-1-yl)methyl]-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.7805831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3278178
• LogD (pH = 7.4): -1.5730885
• Log P: -1.3259494
• 摩尔折射率: 82.1445 cm^3
• 极化性: 31.250605 Å^3
• 极化表面积: 82.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.87
• 极化表面积: 82.79 Å^2
• 可自由旋转的化学键: 5