4-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 389507
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H26N2O5S/c1-23-15-6-8-16(9-7-15)24-13-14-4-2-10-19(12-14)17(20)5-3-11-25(18,21)22/h6-9,14H,2-5,10-13H2,1H3,(H2,18,21,22)
• InChIKey: ZOTJUKQHJOEQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25770336
• LogD (pH = 7.4): 0.25768465
• Log P: 0.2577039
• 摩尔折射率: 94.5119 cm^3
• 极化性: 37.78717 Å^3
• 极化表面积: 98.93 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: 1
• Log P: 1.25
• LOG S: -2.97
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 8