3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 558362
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCO
• Canonical SMILES: OCCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H28N2O3/c1-14(2)16-6-4-15(5-7-16)12-20-10-3-8-18(23,17(20)22)13-19-9-11-21/h4-7,14,19,21,23H,3,8-13H2,1-2H3
• InChIKey: QLXAVAVMRGIBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451182
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7427593
• LogD (pH = 7.4): -0.16665448
• Log P: 1.2085043
• 摩尔折射率: 91.0326 cm^3
• 极化性: 35.59004 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.45
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7