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

• ChemBase编号: 407935
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCSC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H26N2O4S2/c1-23-15-5-7-16(8-6-15)25(21,22)18-12-14-4-3-10-19(13-14)17(20)9-11-24-2/h5-8,14,18H,3-4,9-13H2,1-2H3
• InChIKey: CIFFUANGFAOYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4592781
• LogD (pH = 7.4): 1.4589419
• Log P: 1.4592826
• 摩尔折射率: 101.0985 cm^3
• 极化性: 40.107124 Å^3
• 极化表面积: 75.71 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: 1.76
• LOG S: -3.4
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5