N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 539159
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H28N4O3/c1-15-18(20(27)23-21(28)22-15)12-19(26)24(2)13-17-8-10-25(11-9-17)14-16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3,(H2,22,23,27,28)
• InChIKey: PILAWMGQXQMJRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.53

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.98419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.475744
• LogD (pH = 7.4): -0.8778406
• Log P: 0.37636474
• 摩尔折射率: 108.9092 cm^3
• 极化性: 41.41008 Å^3
• 极化表面积: 81.75 Å^2