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

• ChemBase编号: 362283
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C22H23N3O4/c1-29-19-7-6-14-9-16(5-4-15(14)10-19)21(27)17-3-2-8-25(12-17)13-18-11-20(26)24-22(28)23-18/h4-7,9-11,17H,2-3,8,12-13H2,1H3,(H2,23,24,26,28)
• InChIKey: KRIJWGFIOYYYQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.690123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.250977
• LogD (pH = 7.4): 1.6559217
• Log P: 1.8236809
• 摩尔折射率: 110.0173 cm^3
• 极化性: 42.90006 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: 3.07
• LOG S: -4.69
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5