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

• ChemBase编号: 842503
• 分子式: C20H24F2N2
• 平均质量: 330.4147664
• 单一同位素质量: 330.19075522
• SMILES: N1(CCc2ncccc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C20H24F2N2/c21-18-9-8-17(20(22)14-18)7-6-16-4-3-12-24(15-16)13-10-19-5-1-2-11-23-19/h1-2,5,8-9,11,14,16H,3-4,6-7,10,12-13,15H2
• InChIKey: SDBDWWBTUOMLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}ethyl)pyridine
• IUPAC传统名: 2-(2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}ethyl)pyridine
• 别名: 2-(2-{3-[2-(2,4-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): 1.2422246
• LogD (pH = 7.4): 2.7327425
• Log P: 4.539139
• 摩尔折射率: 92.9644 cm^3
• 极化性: 35.545097 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