4-[4-(4-methoxyphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 826073
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O5S/c1-22-13-4-6-14(7-5-13)23-15-8-10-18(11-9-15)16(19)3-2-12-24(17,20)21/h4-7,15H,2-3,8-12H2,1H3,(H2,17,20,21)
• InChIKey: QACMAKAEFWQNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxyphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-(4-methoxyphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(4-methoxyphenoxy)-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): -0.244454
• LogD (pH = 7.4): -0.24447283
• Log P: -0.24445358
• 摩尔折射率: 89.7927 cm^3
• 极化性: 35.955853 Å^3
• 极化表面积: 98.93 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: 1
• Log P: 0.9
• LOG S: -2.57
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 7