2-cyclopropyl-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 455880
• 分子式: C18H23F2NO
• 平均质量: 307.3781264
• 单一同位素质量: 307.1747708
• SMILES: N1(C(=O)CC2CC2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CC1CC1
• InChI: InChI=1S/C18H23F2NO/c19-16-4-1-5-17(20)15(16)9-8-14-3-2-10-21(12-14)18(22)11-13-6-7-13/h1,4-5,13-14H,2-3,6-12H2
• InChIKey: JLTHSIBSEPVYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-(cyclopropylacetyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.909145
• LogD (pH = 7.4): 3.9091456
• Log P: 3.9091456
• 摩尔折射率: 82.577 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.74
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5