2-{[(2-methylphenyl)methyl]({[(1s,4s)-4-aminocyclohexyl]methyl})amino}ethan-1-ol

• ChemBase编号: 755323
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: c1(CN(C[C@@H]2CC[C@H](N)CC2)CCO)c(C)cccc1
• Canonical SMILES: OCCN(Cc1ccccc1C)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H28N2O/c1-14-4-2-3-5-16(14)13-19(10-11-20)12-15-6-8-17(18)9-7-15/h2-5,15,17,20H,6-13,18H2,1H3/t15-,17+
• InChIKey: LUVXJNSRMSWBCN-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylphenyl)methyl]({[(1s,4s)-4-aminocyclohexyl]methyl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(2-methylphenyl)methyl]({[(1s,4s)-4-aminocyclohexyl]methyl})amino}ethanol
• 别名: 2-[[(cis-4-aminocyclohexyl)methyl](2-methylbenzyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.592613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.0943646
• LogD (pH = 7.4): -2.6763794
• Log P: 2.358645
• 摩尔折射率: 85.0062 cm^3
• 极化性: 33.480705 Å^3
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.59
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 6