1-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 565008
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N3O4/c24-17-8-5-15(6-9-17)4-7-16-3-1-2-12-23(16)19(26)11-14-22-13-10-18(25)21-20(22)27/h5-6,8-10,13,16,24H,1-4,7,11-12,14H2,(H,21,25,27)
• InChIKey: KCFRFYWHEDKTGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.31413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7879951
• LogD (pH = 7.4): 1.7828277
• Log P: 1.7880615
• 摩尔折射率: 101.0273 cm^3
• 极化性: 38.670742 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.49
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 6