3-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 823884
• 分子式: C17H18F3N3O4
• 平均质量: 385.3377296
• 单一同位素质量: 385.12494073
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18F3N3O4/c18-17(19,20)11-2-1-3-13(8-11)27-12-4-6-22(7-5-12)15(25)10-23-14(24)9-21-16(23)26/h1-3,8,12H,4-7,9-10H2,(H,21,26)
• InChIKey: YGMYBZZAVASCJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.912253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42190796
• LogD (pH = 7.4): 0.4218949
• Log P: 0.4219081
• 摩尔折射率: 87.6009 cm^3
• 极化性: 32.944702 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.39
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5