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

• ChemBase编号: 499494
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C24H29N3O2S/c1-30-21-9-7-19(8-10-21)17-27-15-12-20(13-16-27)24(22(28)25-23(29)26-24)14-11-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3,(H2,25,26,28,29)
• InChIKey: LAPNXSBFDOUNRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.191517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4313526
• LogD (pH = 7.4): 3.2031562
• Log P: 4.032814
• 摩尔折射率: 122.3653 cm^3
• 极化性: 47.549484 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6