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

• ChemBase编号: 687219
• 分子式: C20H30F2N2O
• 平均质量: 352.4618064
• 单一同位素质量: 352.23262003
• SMILES: C1(CCN(CC1)Cc1ccc(cc1)OCCN1CC(CCC1)C)(F)F
• Canonical SMILES: CC1CCCN(C1)CCOc1ccc(cc1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C20H30F2N2O/c1-17-3-2-10-23(15-17)13-14-25-19-6-4-18(5-7-19)16-24-11-8-20(21,22)9-12-24/h4-7,17H,2-3,8-16H2,1H3
• InChIKey: MWEJTEFCBCMEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• IUPAC传统名: 4,4-difluoro-1-({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• 别名: 4,4-difluoro-1-{4-[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): -1.4795697
• LogD (pH = 7.4): 1.7584529
• Log P: 4.060679
• 摩尔折射率: 97.2992 cm^3
• 极化性: 37.756218 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