3-[4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol

• ChemBase编号: 329850
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: C(#CCO)c1ccc(CN(Cc2c(C)cccc2)CCN(C)C)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C22H28N2O/c1-19-7-4-5-9-22(19)18-24(15-14-23(2)3)17-21-12-10-20(11-13-21)8-6-16-25/h4-5,7,9-13,25H,14-18H2,1-3H3
• InChIKey: XVVFIBFBIXWGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol
• IUPAC传统名: 3-[4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol
• 别名: 3-(4-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.117997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40163222
• LogD (pH = 7.4): 2.0005205
• Log P: 3.8776758
• 摩尔折射率: 104.7214 cm^3
• 极化性: 40.886494 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.56
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9