3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 745265
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCS(=O)(=O)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-14-5-3-6-15(11-14)12-19-9-4-7-17(21,16(19)20)13-18-8-10-24(2,22)23/h3,5-6,11,18,21H,4,7-10,12-13H2,1-2H3
• InChIKey: AHHKPHJLOIDKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-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): -2.4467812
• LogD (pH = 7.4): -0.7294827
• Log P: -0.15328893
• 摩尔折射率: 93.6581 cm^3
• 极化性: 37.327526 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.98
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7