3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 624781
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)n(cnc1)C
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1cncn1C)F
• InChI: InChI=1S/C18H21F2N3O/c1-22-12-21-10-17(22)18(24)23-9-3-4-13(11-23)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3
• InChIKey: OGZMJVORTQNYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methyl-1H-imidazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylimidazole-4-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.709282
• LogD (pH = 7.4): 2.8183682
• Log P: 2.8201296
• 摩尔折射率: 89.0022 cm^3
• 极化性: 32.813858 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.82
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4