4-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 726805
• 分子式: C19H22F2N2
• 平均质量: 316.3881864
• 单一同位素质量: 316.17510515
• SMILES: c1(CCC2CN(Cc3ccncc3)CCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1ccncc1)F
• InChI: InChI=1S/C19H22F2N2/c20-18-4-1-5-19(21)17(18)7-6-15-3-2-12-23(13-15)14-16-8-10-22-11-9-16/h1,4-5,8-11,15H,2-3,6-7,12-14H2
• InChIKey: KFIYTBMYOWINFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine
• 别名: 4-({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): 1.1270899
• LogD (pH = 7.4): 2.8023074
• Log P: 4.2206545
• 摩尔折射率: 88.7872 cm^3
• 极化性: 33.78005 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