6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 508010
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H23N3O5/c1-11-7-14(8-12(2)18(11)28-3)17(25)13-5-4-6-23(10-13)19(26)15-9-16(24)22-20(27)21-15/h7-9,13H,4-6,10H2,1-3H3,(H2,21,22,24,27)
• InChIKey: HZQVHFKUZILFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.813832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2649647
• LogD (pH = 7.4): 1.2489314
• Log P: 1.2651737
• 摩尔折射率: 103.4808 cm^3
• 极化性: 38.68559 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.14
• 极化表面积: 112.33 Å^2
• 可自由旋转的化学键: 4