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

• ChemBase编号: 336874
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(SC)cc2)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C26H33N3O4S/c1-26(20-12-14-28(15-13-20)16-18-8-10-21(34-4)11-9-18)24(30)29(25(31)27-26)17-19-6-5-7-22(32-2)23(19)33-3/h5-11,20H,12-17H2,1-4H3,(H,27,31)
• InChIKey: PKSMMJWSCGYGDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.401556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9329468
• LogD (pH = 7.4): 2.7035127
• Log P: 3.6674056
• 摩尔折射率: 135.581 cm^3
• 极化性: 52.58234 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.42
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5