N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 791771
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(CN2C(c3cnccc3)CCCC2)ccc1
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1cccc(c1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-26-15-20(24-25-26)23-21(28)17-7-4-6-16(12-17)14-27-11-3-2-9-19(27)18-8-5-10-22-13-18/h4-8,10,12-13,15,19H,2-3,9,11,14H2,1H3,(H,23,28)
• InChIKey: STOJLPLCOQWSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(1-methyl-1,2,3-triazol-4-yl)-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzamide
• 别名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.964158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8725439
• LogD (pH = 7.4): 2.5812309
• Log P: 3.064903
• 摩尔折射率: 121.976 cm^3
• 极化性: 41.16785 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.07
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5