6-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 850042
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H20ClN3O3/c1-11-7-13(19)4-5-15(11)17(24)12-3-2-6-22(9-12)10-14-8-16(23)21-18(25)20-14/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H2,20,21,23,25)
• InChIKey: VFCTVIZCAUPSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.6896925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6926972
• LogD (pH = 7.4): 1.986898
• Log P: 2.1093414
• 摩尔折射率: 96.9499 cm^3
• 极化性: 36.560516 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.46
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4