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

• ChemBase编号: 329855
• 分子式: C19H22F2N2
• 平均质量: 316.3881864
• 单一同位素质量: 316.17510515
• SMILES: c1(CCC2CN(Cc3ncccc3)CCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1ccccn1)F
• InChI: InChI=1S/C19H22F2N2/c20-18-7-3-8-19(21)17(18)10-9-15-5-4-12-23(13-15)14-16-6-1-2-11-22-16/h1-3,6-8,11,15H,4-5,9-10,12-14H2
• InChIKey: MIVLGVRJFNFQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({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): 1.8935363
• LogD (pH = 7.4): 3.649433
• Log P: 4.3021264
• 摩尔折射率: 88.265 cm^3
• 极化性: 33.781128 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