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

• ChemBase编号: 784045
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCCC1c1ccccn1)Nc1cccnc1
• InChI: InChI=1S/C23H24N4O/c28-23(26-20-9-6-12-24-16-20)19-8-5-7-18(15-19)17-27-14-4-2-11-22(27)21-10-1-3-13-25-21/h1,3,5-10,12-13,15-16,22H,2,4,11,14,17H2,(H,26,28)
• InChIKey: JTPNEMWQKOFPTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.629879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9429922
• LogD (pH = 7.4): 3.3050609
• Log P: 3.43945
• 摩尔折射率: 111.7981 cm^3
• 极化性: 42.58941 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