1-{4-[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 753833
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)C)CCC(N(Cc2c(C)cccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCN(CC1)C(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C17H26N2O2/c1-14-5-3-4-6-16(14)13-19(11-12-20)17-7-9-18(10-8-17)15(2)21/h3-6,17,20H,7-13H2,1-2H3
• InChIKey: HCULHJTYUGMUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]piperidin-1-yl}ethanone
• 别名: 2-[(1-acetylpiperidin-4-yl)(2-methylbenzyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.592054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3516254
• LogD (pH = 7.4): -0.9594045
• Log P: 0.99166244
• 摩尔折射率: 85.6565 cm^3
• 极化性: 33.131443 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5