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

• ChemBase编号: 330529
• 分子式: C24H29F3N4O2S
• 平均质量: 494.5728696
• 单一同位素质量: 494.19633185
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N4O2S/c1-3-23(21(32)31(22(33)29-23)12-9-20-16(2)28-15-34-20)18-7-10-30(11-8-18)14-17-5-4-6-19(13-17)24(25,26)27/h4-6,13,15,18H,3,7-12,14H2,1-2H3,(H,29,33)
• InChIKey: IADFRODJCAHAEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.26
• 极化表面积: 65.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.267463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7120842
• LogD (pH = 7.4): 3.4374676
• Log P: 3.9661653
• 摩尔折射率: 124.8428 cm^3
• 极化性: 46.98423 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8