N,2-diethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 783175
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)CC)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H34N4O/c1-4-23-25-16-22(17-26-23)24(29)28(5-2)18-20-10-13-27(14-11-20)15-12-21-9-7-6-8-19(21)3/h6-9,16-17,20H,4-5,10-15,18H2,1-3H3
• InChIKey: HHLMRCSUYHUDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35810652
• LogD (pH = 7.4): 1.8811114
• Log P: 3.764718
• 摩尔折射率: 120.2719 cm^3
• 极化性: 45.48451 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8