5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 378988
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H21N3O4/c1-12-19-11-16(17(22)20-12)18(23)21-9-7-15(8-10-21)25-14-5-3-13(24-2)4-6-14/h3-6,11,15H,7-10H2,1-2H3,(H,19,20,22)
• InChIKey: PUDBXPDASHGHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21298844
• LogD (pH = 7.4): 0.20380816
• Log P: 0.2131086
• 摩尔折射率: 91.487 cm^3
• 极化性: 35.261223 Å^3
• 极化表面积: 80.23 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: 1
• Log P: 0.49
• LOG S: -2.12
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4