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

• ChemBase编号: 381219
• 分子式: C26H31F3N4O2
• 平均质量: 488.5451496
• 单一同位素质量: 488.23991091
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N4O2/c1-2-12-25(23(34)33(24(35)31-25)16-11-22-8-3-4-13-30-22)20-9-14-32(15-10-20)18-19-6-5-7-21(17-19)26(27,28)29/h3-8,13,17,20H,2,9-12,14-16,18H2,1H3,(H,31,35)
• InChIKey: CZRASEQMPRBNEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0025995
• LogD (pH = 7.4): 3.7710273
• Log P: 4.3002825
• 摩尔折射率: 127.0147 cm^3
• 极化性: 48.294037 Å^3
• 极化表面积: 65.54 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: 4.21
• LOG S: -6.6
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6