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

• ChemBase编号: 575979
• 分子式: C26H37F3N4O2
• 平均质量: 494.5927896
• 单一同位素质量: 494.2868611
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H37F3N4O2/c1-3-12-25(23(34)33(24(35)30-25)16-11-22-8-5-13-31(22)2)20-9-14-32(15-10-20)18-19-6-4-7-21(17-19)26(27,28)29/h4,6-7,17,20,22H,3,5,8-16,18H2,1-2H3,(H,30,35)
• InChIKey: KWYJANOWDKSMFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.700826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4273167
• LogD (pH = 7.4): 1.898653
• Log P: 4.019166
• 摩尔折射率: 130.4775 cm^3
• 极化性: 49.59922 Å^3
• 极化表面积: 55.89 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: 4.23
• LOG S: -5.07
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6