5-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 672832
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-13-20-12-14(19(24)21-13)11-18(23)22-9-7-17(8-10-22)26-16-5-3-15(25-2)4-6-16/h3-6,12,17H,7-11H2,1-2H3,(H,20,21,24)
• InChIKey: FDPWCYZLCCAYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14564238
• LogD (pH = 7.4): 0.14016375
• Log P: 0.1457429
• 摩尔折射率: 96.0362 cm^3
• 极化性: 37.095795 Å^3
• 极化表面积: 80.23 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: 1
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5