2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 606626
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCC2CCN(CCc3ccccc3)CC2)cnc(nc1)C
• Canonical SMILES: O=C(c1cnc(nc1)C)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-16-21-14-19(15-22-16)20(25)23-13-18-8-11-24(12-9-18)10-7-17-5-3-2-4-6-17/h2-6,14-15,18H,7-13H2,1H3,(H,23,25)
• InChIKey: VJHWZXBBMZKVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.218434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3888661
• LogD (pH = 7.4): 0.11656514
• Log P: 2.0305703
• 摩尔折射率: 100.9585 cm^3
• 极化性: 38.189228 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6