3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 588973
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(N(C)C)ccc(CN2CC(c3cc(C(=O)O)ccc3)CCC2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC(C1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O2/c1-22(2)19-9-8-15(12-21-19)13-23-10-4-7-18(14-23)16-5-3-6-17(11-16)20(24)25/h3,5-6,8-9,11-12,18H,4,7,10,13-14H2,1-2H3,(H,24,25)
• InChIKey: IFLAPZCEKMDYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6583474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6479704
• LogD (pH = 7.4): 0.6703023
• Log P: 0.6740903
• 摩尔折射率: 101.1507 cm^3
• 极化性: 37.93322 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5