(2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 596295
• 分子式: C18H29FN2O2
• 平均质量: 324.4334632
• 单一同位素质量: 324.2213064
• SMILES: c1(CN2C(CCN(C)C)CCCC2)c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2CCCCC2CCN(C)C)c(cc1OC)F
• InChI: InChI=1S/C18H29FN2O2/c1-20(2)10-8-15-7-5-6-9-21(15)13-14-11-17(22-3)18(23-4)12-16(14)19/h11-12,15H,5-10,13H2,1-4H3
• InChIKey: VFTSRFDUPATLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: 2-[1-(2-fluoro-4,5-dimethoxybenzyl)-2-piperidinyl]-N,N-dimethylethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.92
• 极化表面积: 24.94 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6525143
• LogD (pH = 7.4): 0.43083614
• Log P: 2.7307394
• 摩尔折射率: 92.4402 cm^3
• 极化性: 35.75142 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7