1-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one

• ChemBase编号: 484264
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4cc(C(F)(F)F)ccc4)CCC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c24-23(25,26)19-5-1-3-17(13-19)21(30)18-4-2-11-28(15-18)14-16-6-8-20(9-7-16)29-12-10-27-22(29)31/h1,3,5-9,13,18H,2,4,10-12,14-15H2,(H,27,31)
• InChIKey: CNYICNUXUQXVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one
• 别名: 1-[4-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}methyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.517748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.091138
• LogD (pH = 7.4): 2.8591752
• Log P: 3.5961301
• 摩尔折射率: 112.2027 cm^3
• 极化性: 41.802456 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5