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

• ChemBase编号: 414101
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H22N2O3/c22-19(23)18-9-2-1-6-15(18)12-21-11-5-8-17(13-21)24-14-16-7-3-4-10-20-16/h1-4,6-7,9-10,17H,5,8,11-14H2,(H,22,23)
• InChIKey: QMWUHJBONUHHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0610433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1554325
• LogD (pH = 7.4): -0.16786267
• Log P: -0.15142398
• 摩尔折射率: 92.0451 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: 2.15
• LOG S: -2.12
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6