3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 605357
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)17-5-1-3-15(11-17)19(27)26-9-2-4-16(13-26)18-24-8-10-25(18)12-14-6-7-14/h1,3,5,8,10-11,14,16H,2,4,6-7,9,12-13H2
• InChIKey: BYEPVSZALXARED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.916907
• LogD (pH = 7.4): 3.554761
• Log P: 3.5835445
• 摩尔折射率: 96.7799 cm^3
• 极化性: 35.66363 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: 2.58
• LOG S: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5