1-{3-[2-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 322396
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(Cc1ccc(cc1)CC)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1ccc(cc1)CC)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C26H38N2O4/c1-4-20-5-7-21(8-6-20)16-27(2)17-22-15-25(31-3)9-10-26(22)32-19-24(30)18-28-13-11-23(29)12-14-28/h5-10,15,23-24,29-30H,4,11-14,16-19H2,1-3H3
• InChIKey: HTBNOURCSUTMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[2-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-[3-(2-{[(4-ethylbenzyl)(methyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9546051
• LogD (pH = 7.4): 1.5397742
• Log P: 2.9881325
• 摩尔折射率: 129.4878 cm^3
• 极化性: 50.53866 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.17
• LOG S: -2.58
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9