6-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 753873
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C24H25N3O5/c1-25-20(13-21(28)26(2)24(25)31)23(30)27-10-4-5-18(14-27)22(29)17-7-6-16-12-19(32-3)9-8-15(16)11-17/h6-9,11-13,18H,4-5,10,14H2,1-3H3
• InChIKey: JVOOFUPLYBAULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[3-(6-methoxy-2-naphthoyl)-1-piperidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 16.31609
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6751595
• LogD (pH = 7.4): 1.6751598
• Log P: 1.6751598
• 摩尔折射率: 119.642 cm^3
• 极化性: 46.273766 Å^3
• 极化表面积: 87.23 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: 0
• Log P: 2.47
• LOG S: -4.15
• 极化表面积: 90.61 Å^2
• 可自由旋转的化学键: 3