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

• ChemBase编号: 700463
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cncnc1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-4-27(23(28)22-15-24-17-25-19(22)3)16-20-9-12-26(13-10-20)14-11-21-8-6-5-7-18(21)2/h5-8,15,17,20H,4,9-14,16H2,1-3H3
• InChIKey: SCWSHDSLBWJHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-methyl-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): -0.4698269
• LogD (pH = 7.4): 0.96910214
• Log P: 2.8498685
• 摩尔折射率: 115.6121 cm^3
• 极化性: 43.640194 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: 2.69
• LOG S: -4.27
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7