N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 573114
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(NCc1c(cc(nc1)C)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1ncc(c(c1)C)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H25N3O/c1-14-9-15(2)22-12-19(14)13-23-20(24)17-6-3-5-16(10-17)18-7-4-8-21-11-18/h3,5-6,9-10,12,18,21H,4,7-8,11,13H2,1-2H3,(H,23,24)
• InChIKey: RJUZRYKGQKQQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.952626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6284093
• LogD (pH = 7.4): -0.1255216
• Log P: 2.382173
• 摩尔折射率: 97.4655 cm^3
• 极化性: 37.1562 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.57
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4