(2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 601215
• 分子式: C17H26F2N2O
• 平均质量: 312.3979464
• 单一同位素质量: 312.2013199
• SMILES: c1(CN2C(CCN(C)C)CCCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCCCC1CCN(C)C)F)F
• InChI: InChI=1S/C17H26F2N2O/c1-20(2)11-9-13-6-4-5-10-21(13)12-14-16(22-3)8-7-15(18)17(14)19/h7-8,13H,4-6,9-12H2,1-3H3
• InChIKey: ZWVLEVPNTSIJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: 2-[1-(2,3-difluoro-6-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): -0.9721986
• LogD (pH = 7.4): 0.76986283
• Log P: 3.0311127
• 摩尔折射率: 86.1934 cm^3
• 极化性: 32.900833 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: 2.91
• LOG S: -2.96
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6