N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 686941
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-22(18(25)16-11-17(24)21-19(26)20-16)12-15-7-9-23(10-8-15)13-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H2,20,21,24,26)
• InChIKey: QFTXJEUTTRTQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.211912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5688848
• LogD (pH = 7.4): -0.98446536
• Log P: -0.064679325
• 摩尔折射率: 99.7719 cm^3
• 极化性: 37.733925 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5