N-(pyridin-3-yl)-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 330537
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCCC1c1cccnc1)Nc1cccnc1
• InChI: InChI=1S/C23H24N4O/c28-23(26-21-9-5-12-25-16-21)19-7-3-6-18(14-19)17-27-13-2-1-10-22(27)20-8-4-11-24-15-20/h3-9,11-12,14-16,22H,1-2,10,13,17H2,(H,26,28)
• InChIKey: BHNZZGJVXDRWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(pyridin-3-yl)-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzamide
• 别名: N-pyridin-3-yl-3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.629885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9829838
• LogD (pH = 7.4): 2.7197354
• Log P: 3.2057889
• 摩尔折射率: 112.2452 cm^3
• 极化性: 42.588474 Å^3
• 极化表面积: 58.12 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: 3.27
• LOG S: -3.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5