{[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]methyl}(methyl)amine

• ChemBase编号: 265335
• 分子式: C14H21FN2O
• 平均质量: 252.3277432
• 单一同位素质量: 252.16379152
• SMILES: N1(c2c(cc(cc2)F)CNC)CCC(CC1)OC
• Canonical SMILES: CNCc1cc(F)ccc1N1CCC(CC1)OC
• InChI: InChI=1S/C14H21FN2O/c1-16-10-11-9-12(15)3-4-14(11)17-7-5-13(18-2)6-8-17/h3-4,9,13,16H,5-8,10H2,1-2H3
• InChIKey: ZBVYVMUUGAGGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]methyl}(methyl)amine
• IUPAC传统名: {[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]methyl}(methyl)amine
• 别名: {[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]methyl}(methyl)amine

登记号

• MDL号: MFCD11978623
• PubChem SID: 164321245
• PubChem CID: 43373105

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.344939
• LogD (pH = 7.4): 0.03458903
• Log P: 1.7435266
• 摩尔折射率: 72.4265 cm^3
• 极化性: 27.339025 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.291

产品相关信息

• 纯度: 95%