[(2-methoxy-5-{[3-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)methyl]dimethylamine

• ChemBase编号: 758088
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: c1(c(ccc(c1)CN1CC(CCC1)CCOC)OC)CN(C)C
• Canonical SMILES: COCCC1CCCN(C1)Cc1ccc(c(c1)CN(C)C)OC
• InChI: InChI=1S/C19H32N2O2/c1-20(2)15-18-12-17(7-8-19(18)23-4)14-21-10-5-6-16(13-21)9-11-22-3/h7-8,12,16H,5-6,9-11,13-15H2,1-4H3
• InChIKey: QNKCQPGOQBXTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxy-5-{[3-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(2-methoxy-5-{[3-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)methyl]dimethylamine
• 别名: (2-methoxy-5-{[3-(2-methoxyethyl)piperidin-1-yl]methyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.791422
• LogD (pH = 7.4): 0.49225217
• Log P: 2.5647235
• 摩尔折射率: 97.5011 cm^3
• 极化性: 37.96887 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.46
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8