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

• ChemBase编号: 538555
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c1(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c(O)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccccc1O)C
• InChI: InChI=1S/C23H32N2O2/c1-24(18-21-5-3-4-6-23(21)26)17-20-12-15-25(16-13-20)14-11-19-7-9-22(27-2)10-8-19/h3-10,20,26H,11-18H2,1-2H3
• InChIKey: ZFGBCJXHXDPPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.814384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.503705
• LogD (pH = 7.4): 0.46199352
• Log P: 2.519367
• 摩尔折射率: 112.6815 cm^3
• 极化性: 43.73621 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -2.78
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7