3-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase编号: 711054
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c(O)cccc1OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1c(O)cccc1OC)C
• InChI: InChI=1S/C24H34N2O3/c1-25(18-22-23(27)5-4-6-24(22)29-3)17-20-12-15-26(16-13-20)14-11-19-7-9-21(28-2)10-8-19/h4-10,20,27H,11-18H2,1-3H3
• InChIKey: FRPZEFISGYGTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC传统名: 3-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• 别名: 3-methoxy-2-{[({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Log P: 2.4556284
• 摩尔折射率: 119.1447 cm^3
• 极化性: 46.23399 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
• Acid pKa: 8.155431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.605187
• LogD (pH = 7.4): 0.40722394

Provided by Chembridge

• Log P: 4.05
• LOG S: -2.78
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1