6-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 392143
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H25N3O4/c1-12-7-15(8-13(2)19(12)27-3)18(25)14-5-4-6-23(10-14)11-16-9-17(24)22-20(26)21-16/h7-9,14H,4-6,10-11H2,1-3H3,(H2,21,22,24,26)
• InChIKey: YRYWVWYQILQCSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34581977
• LogD (pH = 7.4): 1.7113669
• Log P: 1.8610469
• 摩尔折射率: 103.6495 cm^3
• 极化性: 38.953175 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.4
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5