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

• ChemBase编号: 436619
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: c1(C2CN(Cc3ccc(OC(F)F)cc3)CCC2)n(ccn1)C
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCC(C1)c1nccn1C)F
• InChI: InChI=1S/C17H21F2N3O/c1-21-10-8-20-16(21)14-3-2-9-22(12-14)11-13-4-6-15(7-5-13)23-17(18)19/h4-8,10,14,17H,2-3,9,11-12H2,1H3
• InChIKey: ZSZIYLURTGYWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[4-(difluoromethoxy)benzyl]-3-(1-methyl-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): -0.2186124
• LogD (pH = 7.4): 1.7844124
• Log P: 3.33761
• 摩尔折射率: 85.0072 cm^3
• 极化性: 32.20886 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.32
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5