3,5-dimethoxy-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 854218
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H24N2O4/c1-25-14-11-15(20(23)24)16(19(12-14)26-2)13-22-10-6-4-8-18(22)17-7-3-5-9-21-17/h3,5,7,9,11-12,18H,4,6,8,10,13H2,1-2H3,(H,23,24)
• InChIKey: QTWDWGGXDFIVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 3,5-dimethoxy-2-[(2-pyridin-2-ylpiperidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.827864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20843373
• LogD (pH = 7.4): -0.14995064
• Log P: 0.21314596
• 摩尔折射率: 98.6041 cm^3
• 极化性: 38.22855 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.63
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6