4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 480944
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c(C(F)(F)F)cccc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)17-4-2-1-3-16(17)19(27)25-10-7-15(8-11-25)18-24-9-12-26(18)13-14-5-6-14/h1-4,9,12,14-15H,5-8,10-11,13H2
• InChIKey: NISUNYIVKVLNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.747285
• LogD (pH = 7.4): 3.3971195
• Log P: 3.4276369
• 摩尔折射率: 96.9339 cm^3
• 极化性: 35.66485 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5