3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 411559
• 分子式: C19H22F2N2
• 平均质量: 316.3881864
• 单一同位素质量: 316.17510515
• SMILES: c1(CCC2CN(Cc3cnccc3)CCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1cccnc1)F
• InChI: InChI=1S/C19H22F2N2/c20-18-6-1-7-19(21)17(18)9-8-15-5-3-11-23(13-15)14-16-4-2-10-22-12-16/h1-2,4,6-7,10,12,15H,3,5,8-9,11,13-14H2
• InChIKey: WNALQPOYRBXIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.190346
• LogD (pH = 7.4): 2.8940916
• Log P: 4.2206545
• 摩尔折射率: 88.7872 cm^3
• 极化性: 33.7803 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.5
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5