3-(1H-imidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 696609
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: C(c1c(CCC2CN(C(=O)CCn3cncc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)CCn1cncc1
• InChI: InChI=1S/C20H24F3N3O/c21-20(22,23)18-6-2-1-5-17(18)8-7-16-4-3-11-26(14-16)19(27)9-12-25-13-10-24-15-25/h1-2,5-6,10,13,15-16H,3-4,7-9,11-12,14H2
• InChIKey: DHVMWUBBNQCTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(imidazol-1-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• 别名: 1-[3-(1H-imidazol-1-yl)propanoyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.017535
• LogD (pH = 7.4): 3.481768
• Log P: 3.5499861
• 摩尔折射率: 98.1934 cm^3
• 极化性: 36.581577 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.08
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7