1-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 691532
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C18H23N3O4/c22-15-8-5-13(6-9-15)4-7-14-3-1-2-10-21(14)17(24)12-20-11-16(23)19-18(20)25/h5-6,8-9,14,22H,1-4,7,10-12H2,(H,19,23,25)
• InChIKey: KOWLVYRHAPYKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.257034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95604396
• LogD (pH = 7.4): 0.95015424
• Log P: 0.9561193
• 摩尔折射率: 91.4047 cm^3
• 极化性: 35.249542 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.38
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5