N-methyl-2-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 776992
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(ncc(CN2CCC(CC(=O)NC)CC2)cn1)c1c(C)cccc1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O/c1-15-5-3-4-6-18(15)20-22-12-17(13-23-20)14-24-9-7-16(8-10-24)11-19(25)21-2/h3-6,12-13,16H,7-11,14H2,1-2H3,(H,21,25)
• InChIKey: CEJMCTZAJKSZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-methyl-2-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.652238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.053755563
• LogD (pH = 7.4): 1.8276662
• Log P: 2.5230339
• 摩尔折射率: 111.3932 cm^3
• 极化性: 39.169037 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: 1.81
• LOG S: -3.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5