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

• ChemBase编号: 484259
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H25N3O5/c1-26-21(15-22(29)27(2)25(26)32)24(31)28-14-6-7-18(16-28)23(30)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-5,8-13,15,18H,6-7,14,16H2,1-2H3
• InChIKey: CKTXNAVBMJRIIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.497538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.343641
• LogD (pH = 7.4): 2.3436415
• Log P: 2.3436415
• 摩尔折射率: 122.9694 cm^3
• 极化性: 46.59804 Å^3
• 极化表面积: 87.23 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: 0
• Log P: 3.25
• LOG S: -4.62
• 极化表面积: 90.61 Å^2
• 可自由旋转的化学键: 5