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

• ChemBase编号: 338554
• 分子式: C20H24F2N2
• 平均质量: 330.4147664
• 单一同位素质量: 330.19075522
• SMILES: c1(CCC2CN(CCc3ncccc3)CCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)CCc1ccccn1)F
• InChI: InChI=1S/C20H24F2N2/c21-19-7-3-8-20(22)18(19)10-9-16-5-4-13-24(15-16)14-11-17-6-1-2-12-23-17/h1-3,6-8,12,16H,4-5,9-11,13-15H2
• InChIKey: JDISSOVVDULLOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.292827
• LogD (pH = 7.4): 2.849984
• Log P: 4.539139
• 摩尔折射率: 92.9644 cm^3
• 极化性: 35.54689 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.05
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6