2-ethoxy-6-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenol

• ChemBase编号: 351124
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: c1(c(c(OCC)ccc1)O)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CCOc1cccc(c1O)CN(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C24H34N2O2/c1-3-28-23-13-7-12-22(24(23)27)19-26(16-14-20-9-5-4-6-10-20)18-21-11-8-15-25(2)17-21/h4-7,9-10,12-13,21,27H,3,8,11,14-19H2,1-2H3
• InChIKey: HKDAWZYHOAOONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenol
• IUPAC传统名: 2-ethoxy-6-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenol
• 别名: 2-ethoxy-6-{[[(1-methyl-3-piperidinyl)methyl](2-phenylethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.460633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1999853
• LogD (pH = 7.4): 1.6093968
• Log P: 3.0214837
• 摩尔折射率: 117.3313 cm^3
• 极化性: 45.584213 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -2.88
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7