5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 752812
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C23H21N3O4/c27-21(16-8-10-19(11-9-16)30-18-6-2-1-3-7-18)17-5-4-12-26(14-17)23(29)20-13-24-15-25-22(20)28/h1-3,6-11,13,15,17H,4-5,12,14H2,(H,24,25,28)
• InChIKey: GKNBLOOGSJZDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[3-(4-phenoxybenzoyl)piperidin-1-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.153494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1533263
• LogD (pH = 7.4): 2.1466928
• Log P: 2.1534142
• 摩尔折射率: 110.8349 cm^3
• 极化性: 42.419643 Å^3
• 极化表面积: 88.07 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: 1
• Log P: 1.89
• LOG S: -3.75
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5