N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 358856
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cncnc1C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H30N4O2/c1-17-21(14-23-16-24-17)22(27)26(15-19-8-11-25(2)12-9-19)13-10-18-4-6-20(28-3)7-5-18/h4-7,14,16,19H,8-13,15H2,1-3H3
• InChIKey: OTTVFQBNDKOJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3548793
• LogD (pH = 7.4): 0.2596904
• Log P: 1.821968
• 摩尔折射率: 112.2855 cm^3
• 极化性: 42.621136 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7