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

• ChemBase编号: 543444
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O5/c1-26-15-6-5-12(8-16(15)27-2)17(23)13-4-3-7-22(10-13)11-14-9-20-19(25)21-18(14)24/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H2,20,21,24,25)
• InChIKey: DDPQZUKDYGRLRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.679814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.647726
• LogD (pH = 7.4): 0.08196043
• Log P: 0.525107
• 摩尔折射率: 98.7993 cm^3
• 极化性: 37.972557 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.7
• 极化表面积: 104.49 Å^2
• 可自由旋转的化学键: 6