2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 785992
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1c(CN2CCC(CC2)OCc2ncccc2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H22N2O3/c22-19(23)18-7-2-1-5-15(18)13-21-11-8-17(9-12-21)24-14-16-6-3-4-10-20-16/h1-7,10,17H,8-9,11-14H2,(H,22,23)
• InChIKey: UNSJYNLXHVRLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0695248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6153774
• LogD (pH = 7.4): -0.6176188
• Log P: -0.6103694
• 摩尔折射率: 92.2659 cm^3
• 极化性: 35.719215 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.13
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6