6-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 502621
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H21N3O4/c22-14-8-5-12(6-9-14)4-7-13-3-1-2-10-21(13)17(24)15-11-16(23)20-18(25)19-15/h5-6,8-9,11,13,22H,1-4,7,10H2,(H2,19,20,23,25)
• InChIKey: DGEFQBJPCIMWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.733055
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4767636
• LogD (pH = 7.4): 1.4573838
• Log P: 1.4770159
• 摩尔折射率: 92.6519 cm^3
• 极化性: 35.00255 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.1
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 4