1-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}cyclohexan-1-ol

• ChemBase编号: 760442
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCC1(O)CCCCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCC1(O)CCCCC1)O)CC
• InChI: InChI=1S/C22H38N2O4/c1-4-24(5-2)15-19(25)16-28-20-10-9-18(13-21(20)27-3)14-23-17-22(26)11-7-6-8-12-22/h9-10,13,19,23,25-26H,4-8,11-12,14-17H2,1-3H3
• InChIKey: ZYUVBEOPAWQWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}cyclohexan-1-ol
• IUPAC传统名: 1-{[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]methyl}cyclohexan-1-ol
• 别名: 1-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}amino)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 13.91631
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.100702
• LogD (pH = 7.4): -1.4161808
• Log P: 2.3511147
• 摩尔折射率: 112.9073 cm^3
• 极化性: 44.70556 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.93
• LOG S: -2.28
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8