3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 855200
• 分子式: C20H24F3N3
• 平均质量: 363.4198696
• 单一同位素质量: 363.19223244
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: FC(c1ccc(cc1)CN1CCCC(C1)c1nccn1CC1CC1)(F)F
• InChI: InChI=1S/C20H24F3N3/c21-20(22,23)18-7-5-15(6-8-18)12-25-10-1-2-17(14-25)19-24-9-11-26(19)13-16-3-4-16/h5-9,11,16-17H,1-4,10,12-14H2
• InChIKey: VVYFYMXJMNSKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{[4-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(trifluoromethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6365567
• LogD (pH = 7.4): 2.624156
• Log P: 4.2269487
• 摩尔折射率: 96.4508 cm^3
• 极化性: 36.027588 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.81
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6