(2-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 549266
• 分子式: C17H27FN2O
• 平均质量: 294.4074832
• 单一同位素质量: 294.21074171
• SMILES: N1(Cc2cc(c(cc2)F)OC)C(CCN(C)C)CCCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCCC1CCN(C)C
• InChI: InChI=1S/C17H27FN2O/c1-19(2)11-9-15-6-4-5-10-20(15)13-14-7-8-16(18)17(12-14)21-3/h7-8,12,15H,4-6,9-11,13H2,1-3H3
• InChIKey: SPERMWRDDNCIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: 2-[1-(4-fluoro-3-methoxybenzyl)-2-piperidinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9400635
• LogD (pH = 7.4): 0.4788047
• Log P: 2.8884108
• 摩尔折射率: 85.977 cm^3
• 极化性: 33.23039 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: 2.77
• LOG S: -2.71
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6