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

• ChemBase编号: 689100
• 分子式: C24H34N2O
• 平均质量: 366.53956
• 单一同位素质量: 366.26711372
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(Cc2cc(O)ccc2)CC)CC1
• Canonical SMILES: CCN(Cc1cccc(c1)O)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H34N2O/c1-3-25(19-22-8-6-10-24(27)17-22)18-21-11-14-26(15-12-21)16-13-23-9-5-4-7-20(23)2/h4-10,17,21,27H,3,11-16,18-19H2,1-2H3
• InChIKey: QYMFKRSMPYUAFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.633675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6141633
• LogD (pH = 7.4): 1.1179106
• Log P: 4.0111957
• 摩尔折射率: 116.0081 cm^3
• 极化性: 44.863594 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.89
• LOG S: -3.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7