3-methoxy-2-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 621850
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(CN(CC2CN(CCc3c(OC)cccc3)CCC2)C)c(O)cccc1OC
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1c(O)cccc1OC)C
• InChI: InChI=1S/C24H34N2O3/c1-25(18-21-22(27)10-6-12-24(21)29-3)16-19-8-7-14-26(17-19)15-13-20-9-4-5-11-23(20)28-2/h4-6,9-12,19,27H,7-8,13-18H2,1-3H3
• InChIKey: XQXXXFPQHYNAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 3-methoxy-2-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 3-methoxy-2-{[({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.505129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4794546
• LogD (pH = 7.4): 1.4062492
• Log P: 2.6517575
• 摩尔折射率: 119.0459 cm^3
• 极化性: 46.235535 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.02
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7