N-ethyl-2,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrimidine-4-carboxamide

• ChemBase编号: 535575
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)nc(nc(c1)C)C
• Canonical SMILES: CCN(C(=O)c1cc(C)nc(n1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H34N4O/c1-5-28(24(29)23-16-19(3)25-20(4)26-23)17-21-10-13-27(14-11-21)15-12-22-9-7-6-8-18(22)2/h6-9,16,21H,5,10-15,17H2,1-4H3
• InChIKey: VTOMBEKZDUFPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-ethyl-2,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrimidine-4-carboxamide
• 别名: N-ethyl-2,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29688495
• LogD (pH = 7.4): 1.8199813
• Log P: 3.7035892
• 摩尔折射率: 119.8645 cm^3
• 极化性: 45.409855 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6