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

• ChemBase编号: 426131
• 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)C1CCN(Cc2c(OC(F)F)cccc2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)c1nccn1C(C)C)F
• InChI: InChI=1S/C19H25F2N3O/c1-14(2)24-12-9-22-18(24)15-7-10-23(11-8-15)13-16-5-3-4-6-17(16)25-19(20)21/h3-6,9,12,14-15,19H,7-8,10-11,13H2,1-2H3
• InChIKey: TZDRAPBGRDETQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-[2-(difluoromethoxy)benzyl]-4-(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): 1.0422791
• LogD (pH = 7.4): 3.3027601
• Log P: 3.9550855
• 摩尔折射率: 94.3286 cm^3
• 极化性: 35.87321 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: 2.87
• LOG S: -3.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6