4,4-difluoro-1-({2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperidine

• ChemBase编号: 480213
• 分子式: C20H30F2N2O
• 平均质量: 352.4618064
• 单一同位素质量: 352.23262003
• SMILES: C1(CCN(Cc2c(OCCN3CC(CCC3)C)cccc2)CC1)(F)F
• Canonical SMILES: CC1CCCN(C1)CCOc1ccccc1CN1CCC(CC1)(F)F
• InChI: InChI=1S/C20H30F2N2O/c1-17-5-4-10-23(15-17)13-14-25-19-7-3-2-6-18(19)16-24-11-8-20(21,22)9-12-24/h2-3,6-7,17H,4-5,8-16H2,1H3
• InChIKey: HBWAEGUGDZNIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-({2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• IUPAC传统名: 4,4-difluoro-1-({2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• 别名: 4,4-difluoro-1-{2-[2-(3-methylpiperidin-1-yl)ethoxy]benzyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1761199
• LogD (pH = 7.4): 2.0433087
• Log P: 4.060679
• 摩尔折射率: 97.2992 cm^3
• 极化性: 37.75646 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.31
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6