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

• ChemBase编号: 436832
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C21H28N4O4/c1-24(20(27)17-13-22-21(28)23-19(17)26)14-15-7-10-25(11-8-15)12-9-16-5-3-4-6-18(16)29-2/h3-6,13,15H,7-12,14H2,1-2H3,(H2,22,23,26,28)
• InChIKey: KRXVPVIIQUBMLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.212622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3958485
• LogD (pH = 7.4): -0.74537325
• Log P: 0.17972896
• 摩尔折射率: 109.7591 cm^3
• 极化性: 42.032104 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.93
• LOG S: -2.91
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 7