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

• ChemBase编号: 509157
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C21H28N4O4/c1-24(20(27)18-12-22-21(28)23-19(18)26)13-16-4-3-10-25(14-16)11-9-15-5-7-17(29-2)8-6-15/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3,(H2,22,23,26,28)
• InChIKey: DVADSUCRSWUDDE-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-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.759592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5184002
• LogD (pH = 7.4): -1.0200167
• Log P: 0.057133716
• 摩尔折射率: 109.6603 cm^3
• 极化性: 42.03063 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: 0.89
• LOG S: -2.88
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 7