[2-({1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine

• ChemBase编号: 692733
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: COc1c(CN2CCC(CC2)OCCN(C)C)cc(cc1C)C
• InChI: InChI=1S/C19H32N2O2/c1-15-12-16(2)19(22-5)17(13-15)14-21-8-6-18(7-9-21)23-11-10-20(3)4/h12-13,18H,6-11,14H2,1-5H3
• InChIKey: FTGDVLWEQYYWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• IUPAC传统名: [2-({1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• 别名: (2-{[1-(2-methoxy-3,5-dimethylbenzyl)piperidin-4-yl]oxy}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2978835
• LogD (pH = 7.4): 0.089585684
• Log P: 2.7636447
• 摩尔折射率: 97.6409 cm^3
• 极化性: 37.816566 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.32
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7