3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 323695
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c1(C2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-27-12-11-24-10-8-23-17(24)15-3-2-9-25(13-15)18(26)14-4-6-16(7-5-14)19(20,21)22/h4-8,10,15H,2-3,9,11-13H2,1H3
• InChIKey: DKJICEIIEYUSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[4-(trifluoromethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.097389
• LogD (pH = 7.4): 2.7281709
• Log P: 2.7559917
• 摩尔折射率: 95.8814 cm^3
• 极化性: 35.3 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6