2-(methylamino)-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 392670
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCC2CCN(Cc3ccncc3)CC2)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)NCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O/c1-21-19-5-3-2-4-18(19)20(25)23-14-16-8-12-24(13-9-16)15-17-6-10-22-11-7-17/h2-7,10-11,16,21H,8-9,12-15H2,1H3,(H,23,25)
• InChIKey: YKMAMIRJQATHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 2-(methylamino)-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}benzamide
• 别名: 2-(methylamino)-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.370855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72104144
• LogD (pH = 7.4): 1.0308157
• Log P: 2.164548
• 摩尔折射率: 102.9517 cm^3
• 极化性: 38.527737 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.21
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6