N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 417317
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(CC1CCN(Cc2ccccc2)CC1)C)C
• Canonical SMILES: CN(C(=O)Cc1c[nH]c(=O)n(c1=O)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-23(19(26)12-18-13-22-21(28)24(2)20(18)27)14-17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-7,13,17H,8-12,14-15H2,1-2H3,(H,22,28)
• InChIKey: JHKGDNCPXDVBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.569674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.454214
• LogD (pH = 7.4): -0.85545903
• Log P: 0.59542197
• 摩尔折射率: 107.9868 cm^3
• 极化性: 41.41008 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.41
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6