[(3-fluoro-2-methoxyphenyl)methyl](methyl)[(1-methylpiperidin-2-yl)methyl]amine

• ChemBase编号: 498249
• 分子式: C16H25FN2O
• 平均质量: 280.3809032
• 单一同位素质量: 280.19509165
• SMILES: c1(c(c(F)ccc1)OC)CN(CC1N(C)CCCC1)C
• Canonical SMILES: COc1c(cccc1F)CN(CC1CCCCN1C)C
• InChI: InChI=1S/C16H25FN2O/c1-18(12-14-8-4-5-10-19(14)2)11-13-7-6-9-15(17)16(13)20-3/h6-7,9,14H,4-5,8,10-12H2,1-3H3
• InChIKey: VWENFDZAHXIHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluoro-2-methoxyphenyl)methyl](methyl)[(1-methylpiperidin-2-yl)methyl]amine
• IUPAC传统名: [(3-fluoro-2-methoxyphenyl)methyl](methyl)[(1-methylpiperidin-2-yl)methyl]amine
• 别名: (3-fluoro-2-methoxybenzyl)methyl[(1-methylpiperidin-2-yl)methyl]amine

理论计算性质

JChem

• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5659183
• LogD (pH = 7.4): 0.9463736
• Log P: 2.828451
• 摩尔折射率: 81.1116 cm^3
• 极化性: 31.388712 Å^3

Provided by Chembridge

• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.76