3-[2-(3,4-difluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine

• ChemBase编号: 347284
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2NO/c1-18(8-9-18)17(22)21-10-2-3-14(12-21)5-4-13-6-7-15(19)16(20)11-13/h6-7,11,14H,2-5,8-10,12H2,1H3
• InChIKey: LKRJAERJKRMRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1-methylcyclopropanecarbonyl)piperidine
• 别名: 3-[2-(3,4-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: 31.441364 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: 3.54
• LOG S: -4.59
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4