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

• ChemBase编号: 735939
• 分子式: C17H28N2O3S2
• 平均质量: 372.54582
• 单一同位素质量: 372.15413477
• SMILES: S(=O)(=O)(NCC1CN(CCCSC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: CSCCCN1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H28N2O3S2/c1-22-16-6-8-17(9-7-16)24(20,21)18-13-15-5-3-10-19(14-15)11-4-12-23-2/h6-9,15,18H,3-5,10-14H2,1-2H3
• InChIKey: NWXGAMRXBMENCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.460323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84506875
• LogD (pH = 7.4): 0.8590275
• Log P: 2.0472565
• 摩尔折射率: 101.5834 cm^3
• 极化性: 40.393654 Å^3
• 极化表面积: 58.64 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: 2.86
• LOG S: -3.16
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6