4-methoxy-N-{[1-(3-methoxypropanoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 587707
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCOC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H26N2O5S/c1-23-11-9-17(20)19-10-3-4-14(13-19)12-18-25(21,22)16-7-5-15(24-2)6-8-16/h5-8,14,18H,3-4,9-13H2,1-2H3
• InChIKey: GGVFUYLBQRFNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(3-methoxypropanoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(3-methoxypropanoyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(3-methoxypropanoyl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4640261
• LogD (pH = 7.4): 0.4636898
• Log P: 0.46403053
• 摩尔折射率: 95.1701 cm^3
• 极化性: 37.765316 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.25
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5