1-[4-(difluoromethoxy)benzoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 621699
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2ccc(OC(F)F)cc2)CC1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1C)F
• InChI: InChI=1S/C17H19F2N3O2/c1-21-11-8-20-15(21)12-6-9-22(10-7-12)16(23)13-2-4-14(5-3-13)24-17(18)19/h2-5,8,11-12,17H,6-7,9-10H2,1H3
• InChIKey: KGLYTXBMNJTGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)benzoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[4-(difluoromethoxy)benzoyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[4-(difluoromethoxy)benzoyl]-4-(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): 1.842408
• LogD (pH = 7.4): 2.5056646
• Log P: 2.5382981
• 摩尔折射率: 85.4903 cm^3
• 极化性: 31.839666 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4