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

• ChemBase编号: 790118
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(CN2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C)O
• InChI: InChI=1S/C24H34N2O4/c1-25(13-11-18-7-10-23(29-3)24(14-18)30-4)20-6-5-12-26(17-20)16-19-15-21(28-2)8-9-22(19)27/h7-10,14-15,20,27H,5-6,11-13,16-17H2,1-4H3
• InChIKey: UEYTVSUHDQVAOW-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]-4-methoxyphenol
• IUPAC传统名: 2-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-4-methoxyphenol
• 别名: 2-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}methyl)-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.893271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18575124
• LogD (pH = 7.4): 1.3866545
• Log P: 2.6042986
• 摩尔折射率: 120.5691 cm^3
• 极化性: 46.898365 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -2.37
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6