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

• ChemBase编号: 849674
• 分子式: C17H21F2NO
• 平均质量: 293.3515464
• 单一同位素质量: 293.15912074
• SMILES: N1(C(=O)C2CC2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C17H21F2NO/c18-15-8-7-13(16(19)10-15)4-3-12-2-1-9-20(11-12)17(21)14-5-6-14/h7-8,10,12,14H,1-6,9,11H2
• InChIKey: VDGDQSZAWLIWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-3-[2-(2,4-difluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-3-[2-(2,4-difluorophenyl)ethyl]piperidine
• 别名: 1-(cyclopropylcarbonyl)-3-[2-(2,4-difluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7205436
• LogD (pH = 7.4): 3.720544
• Log P: 3.720544
• 摩尔折射率: 78.0019 cm^3
• 极化性: 29.613064 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: 3.09
• LOG S: -4.41
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4