4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 781716
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N2O2/c1-2-15-5-10-19(21-12-15)14-22-11-3-4-18(13-22)16-6-8-17(9-7-16)20(23)24/h5-10,12,18H,2-4,11,13-14H2,1H3,(H,23,24)
• InChIKey: JTCZJZZZUUKYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9171298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0194187
• LogD (pH = 7.4): 0.9903041
• Log P: 1.0246509
• 摩尔折射率: 95.5286 cm^3
• 极化性: 36.720406 Å^3
• 极化表面积: 53.43 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: 3.43
• LOG S: -3.19
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5