4-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 464603
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(cc(cc1C)CN(C1CCN(CC1)C)CCOC)C)OC(=O)C
• Canonical SMILES: COCCN(C1CCN(CC1)C)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C20H32N2O3/c1-15-12-18(13-16(2)20(15)25-17(3)23)14-22(10-11-24-5)19-6-8-21(4)9-7-19/h12-13,19H,6-11,14H2,1-5H3
• InChIKey: BDYYZEPBZFPPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4073932
• LogD (pH = 7.4): 0.16233951
• Log P: 2.5285769
• 摩尔折射率: 102.3101 cm^3
• 极化性: 39.71381 Å^3
• 极化表面积: 42.01 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.71
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8