5-(4-benzoylpiperidine-1-carbonyl)-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 540100
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-12-16(13(2)21-19(25)20-12)18(24)22-10-8-15(9-11-22)17(23)14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3,(H2,20,21,25)
• InChIKey: YZVKFUVXRBHUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzoylpiperidine-1-carbonyl)-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-(4-benzoylpiperidine-1-carbonyl)-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-[(4-benzoylpiperidin-1-yl)carbonyl]-4,6-dimethyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.697234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6043597
• LogD (pH = 7.4): 0.6043591
• Log P: 0.60436106
• 摩尔折射率: 95.8668 cm^3
• 极化性: 36.18731 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.26
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3