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

• ChemBase编号: 429357
• 分子式: C21H27F2N3O
• 平均质量: 375.4553864
• 单一同位素质量: 375.21221894
• SMILES: n1(c(ncc1)C1CCN(Cc2cc(OC(F)F)ccc2)CC1)CC1CCC1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCC(CC1)c1nccn1CC1CCC1)F
• InChI: InChI=1S/C21H27F2N3O/c22-21(23)27-19-6-2-5-17(13-19)14-25-10-7-18(8-11-25)20-24-9-12-26(20)15-16-3-1-4-16/h2,5-6,9,12-13,16,18,21H,1,3-4,7-8,10-11,14-15H2
• InChIKey: ONGIOJJJTBMPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88662595
• LogD (pH = 7.4): 3.1761444
• Log P: 4.4068484
• 摩尔折射率: 101.7042 cm^3
• 极化性: 38.82288 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.88
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7