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

• ChemBase编号: 426860
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(c1c(cc(cc1)C)C)NCC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-16-3-4-20(17(2)13-16)21(25)23-14-18-7-11-24(12-8-18)15-19-5-9-22-10-6-19/h3-6,9-10,13,18H,7-8,11-12,14-15H2,1-2H3,(H,23,25)
• InChIKey: RSUPZYAGEQPASH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5641365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18381272
• LogD (pH = 7.4): 1.9348903
• Log P: 3.0686126
• 摩尔折射率: 102.8403 cm^3
• 极化性: 39.083164 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.57
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5