3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine

• ChemBase编号: 838842
• 分子式: C18H23F2NO
• 平均质量: 307.3781264
• 单一同位素质量: 307.1747708
• SMILES: N1(C(=O)C2(CC2)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H23F2NO/c1-18(9-10-18)17(22)21-11-3-4-13(12-21)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,13H,3-4,7-12H2,1H3
• InChIKey: NMLKEPJPYYOZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.276557
• LogD (pH = 7.4): 4.2765584
• Log P: 4.2765584
• 摩尔折射率: 82.5029 cm^3
• 极化性: 31.446573 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.36
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4