N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 574740
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C22H30N4O3/c1-16-23-13-20(21(27)24-16)22(28)25(2)14-18-5-4-11-26(15-18)12-10-17-6-8-19(29-3)9-7-17/h6-9,13,18H,4-5,10-12,14-15H2,1-3H3,(H,23,24,27)
• InChIKey: CAYYSJKRLUFZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.781826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1621246
• LogD (pH = 7.4): -0.6479836
• Log P: 0.48429915
• 摩尔折射率: 113.0407 cm^3
• 极化性: 43.367065 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.83
• LOG S: -2.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7