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

• ChemBase编号: 606607
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCS(=O)(=O)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCCS(=O)(=O)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H30N2O4S/c1-15(2)17-7-5-16(6-8-17)13-21-11-4-9-19(23,18(21)22)14-20-10-12-26(3,24)25/h5-8,15,20,23H,4,9-14H2,1-3H3
• InChIKey: BVQOCOBZYBKEQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7151934
• LogD (pH = 7.4): 0.0021050437
• Log P: 0.5782988
• 摩尔折射率: 102.8077 cm^3
• 极化性: 40.999443 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.62
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8