2-{1-[2-(3,5-difluorophenyl)ethyl]piperidin-2-yl}pyridine

• ChemBase编号: 735258
• 分子式: C18H20F2N2
• 平均质量: 302.3616064
• 单一同位素质量: 302.15945509
• SMILES: N1(C(c2ncccc2)CCCC1)CCc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CCN2CCCCC2c2ccccn2)cc(c1)F
• InChI: InChI=1S/C18H20F2N2/c19-15-11-14(12-16(20)13-15)7-10-22-9-4-2-6-18(22)17-5-1-3-8-21-17/h1,3,5,8,11-13,18H,2,4,6-7,9-10H2
• InChIKey: GFGOBANQJINKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(3,5-difluorophenyl)ethyl]piperidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[2-(3,5-difluorophenyl)ethyl]piperidin-2-yl}pyridine
• 别名: 2-{1-[2-(3,5-difluorophenyl)ethyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.252837
• LogD (pH = 7.4): 3.842445
• Log P: 4.1393027
• 摩尔折射率: 83.6093 cm^3
• 极化性: 31.938795 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.29
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4