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

• ChemBase编号: 413385
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: c1(n(ccn1)C(C)C)C1CN(Cc2c(OC(F)F)cccc2)CCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)c1nccn1C(C)C)F
• InChI: InChI=1S/C19H25F2N3O/c1-14(2)24-11-9-22-18(24)16-7-5-10-23(13-16)12-15-6-3-4-8-17(15)25-19(20)21/h3-4,6,8-9,11,14,16,19H,5,7,10,12-13H2,1-2H3
• InChIKey: XMWWZUTZKILZME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2133019
• LogD (pH = 7.4): 3.3031745
• Log P: 4.110993
• 摩尔折射率: 94.1746 cm^3
• 极化性: 35.87285 Å^3
• 极化表面积: 30.29 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: 2.97
• LOG S: -3.28
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6