2-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 632290
• 分子式: C18H20F2N2O
• 平均质量: 318.3610064
• 单一同位素质量: 318.15436971
• SMILES: N1(Cc2c(OC(F)F)cccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCCC1c1ccccn1)F
• InChI: InChI=1S/C18H20F2N2O/c19-18(20)23-17-10-2-1-7-14(17)13-22-12-6-4-9-16(22)15-8-3-5-11-21-15/h1-3,5,7-8,10-11,16,18H,4,6,9,12-13H2
• InChIKey: JRMYTIZNFUTRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-2-yl)pyridine
• 别名: 2-{1-[2-(difluoromethoxy)benzyl]piperidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.186777
• LogD (pH = 7.4): 4.267972
• Log P: 4.3343244
• 摩尔折射率: 84.8936 cm^3
• 极化性: 32.775215 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -1.6
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5