2-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-6-ethoxyphenol

• ChemBase编号: 565081
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(c(c(OCC)ccc1)O)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H36N2O4/c1-5-31-23-10-6-8-20(25(23)28)17-27-14-7-9-21(18-27)26(2)15-13-19-11-12-22(29-3)24(16-19)30-4/h6,8,10-12,16,21,28H,5,7,9,13-15,17-18H2,1-4H3
• InChIKey: LXBWSJQTSGQHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-6-ethoxyphenol
• IUPAC传统名: 2-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-6-ethoxyphenol
• 别名: 2-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}methyl)-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 5.7139316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14147049
• LogD (pH = 7.4): 1.6654218
• Log P: 2.9202533
• 摩尔折射率: 125.3177 cm^3
• 极化性: 48.74364 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -2.94
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6