2-[({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N-methylethane-1-sulfonamide

• ChemBase编号: 526203
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(CCNCC1(C(=O)N(Cc2cc(ccc2)C)CCC1)O)NC
• Canonical SMILES: CNS(=O)(=O)CCNCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C17H27N3O4S/c1-14-5-3-6-15(11-14)12-20-9-4-7-17(22,16(20)21)13-19-8-10-25(23,24)18-2/h3,5-6,11,18-19,22H,4,7-10,12-13H2,1-2H3
• InChIKey: JYZNAYNYAORIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N-methylethanesulfonamide
• 别名: 2-({[3-hydroxy-1-(3-methylbenzyl)-2-oxopiperidin-3-yl]methyl}amino)-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.616513
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.582177
• LogD (pH = 7.4): -0.8502051
• Log P: -0.16389064
• 摩尔折射率: 96.7091 cm^3
• 极化性: 38.47671 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.13
• LOG S: -3.09
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7