5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 482920
• 分子式: C27H35N3O3S
• 平均质量: 481.6501
• 单一同位素质量: 481.239913
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(SC)cc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(CC)C1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C27H35N3O3S/c1-4-27(22-14-16-29(17-15-22)19-21-7-11-24(34-3)12-8-21)25(31)30(26(32)28-27)18-13-20-5-9-23(33-2)10-6-20/h5-12,22H,4,13-19H2,1-3H3,(H,28,32)
• InChIKey: MVZSIZHRSIPHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-{1-[4-(methylthio)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.472486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9321082
• LogD (pH = 7.4): 3.7045572
• Log P: 4.6362605
• 摩尔折射率: 138.3968 cm^3
• 极化性: 53.746826 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.8
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6