1-{2-methyl-5-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 488319
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(C(F)(F)F)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-11-2-3-12(10-14(11)23-9-6-21-16(23)25)15(24)22-7-4-13(5-8-22)17(18,19)20/h2-3,10,13H,4-9H2,1H3,(H,21,25)
• InChIKey: LQTIUMWBEKFNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[4-(trifluoromethyl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.019721
• LogD (pH = 7.4): 2.0197213
• Log P: 2.0197213
• 摩尔折射率: 87.1028 cm^3
• 极化性: 31.746046 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3