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

• ChemBase编号: 343283
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCS(=O)(=O)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O5S/c1-24-15-6-3-5-14(11-15)12-19-9-4-7-17(21,16(19)20)13-18-8-10-25(2,22)23/h3,5-6,11,18,21H,4,7-10,12-13H2,1-2H3
• InChIKey: UYXXHGMZYQAOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(2-methanesulfonylethyl)amino]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-({[2-(methylsulfonyl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1178737
• LogD (pH = 7.4): -1.4005754
• Log P: -0.8243816
• 摩尔折射率: 95.0801 cm^3
• 极化性: 38.10592 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.63
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8