N-(1-benzylpiperidin-4-yl)-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 349039
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-13-17(14(2)21-19(25)20-13)18(24)22-16-8-10-23(11-9-16)12-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,22,24)(H2,20,21,25)
• InChIKey: VUVXJMSSVGBHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(1-benzylpiperidin-4-yl)-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.751056
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.6925864
• LogD (pH = 7.4): -0.9760666
• Log P: 0.30461454
• 摩尔折射率: 98.8348 cm^3
• 极化性: 37.64672 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.15
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4