1-({[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 573707
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: N(CC(COc1c(cc(cc1)CNCC1(O)CCCCC1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCC2(O)CCCCC2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H38N2O4/c1-17(2)24(3)14-19(25)15-28-20-9-8-18(12-21(20)27-4)13-23-16-22(26)10-6-5-7-11-22/h8-9,12,17,19,23,25-26H,5-7,10-11,13-16H2,1-4H3
• InChIKey: LTNUXFRRSQHSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxyphenyl)methyl]amino}methyl)cyclohexan-1-ol
• 别名: 1-{[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxybenzyl)amino]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 13.916327
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.04383
• LogD (pH = 7.4): -1.3642735
• Log P: 2.410882
• 摩尔折射率: 112.5775 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.71
• LOG S: -2.51
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9