1-[4-(difluoromethoxy)benzoyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 725782
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c1(C(=O)C2CN(C(=O)c3ccc(OC(F)F)cc3)CCC2)n(ccn1)C
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1nccn1C)F
• InChI: InChI=1S/C18H19F2N3O3/c1-22-10-8-21-16(22)15(24)13-3-2-9-23(11-13)17(25)12-4-6-14(7-5-12)26-18(19)20/h4-8,10,13,18H,2-3,9,11H2,1H3
• InChIKey: NTHYEKAZCVOZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)benzoyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-[4-(difluoromethoxy)benzoyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[4-(difluoromethoxy)benzoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689796
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.490142
• LogD (pH = 7.4): 2.506125
• Log P: 2.5063334
• 摩尔折射率: 90.7756 cm^3
• 极化性: 33.79998 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.81
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5