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

• ChemBase编号: 843155
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)c(=O)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C21H28N4O3/c1-24(21(27)19-12-22-15-23-20(19)26)13-17-4-3-10-25(14-17)11-9-16-5-7-18(28-2)8-6-16/h5-8,12,15,17H,3-4,9-11,13-14H2,1-2H3,(H,22,23,26)
• InChIKey: ZVFOFQBXBODZIL-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-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.860263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2139266
• LogD (pH = 7.4): -0.7014373
• Log P: 0.48160073
• 摩尔折射率: 108.5502 cm^3
• 极化性: 41.52767 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: 0.22
• LOG S: -3.5
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7