N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 644094
• 分子式: C16H22N2O5S2
• 平均质量: 386.48628
• 单一同位素质量: 386.09701381
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2=C(OCCO2)C)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N2O5S2/c1-12-15(23-8-7-22-12)16(19)18-6-2-4-13(11-18)10-17-25(20,21)14-5-3-9-24-14/h3,5,9,13,17H,2,4,6-8,10-11H2,1H3
• InChIKey: HKDWIEPBMQCXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2787465
• LogD (pH = 7.4): 0.2639036
• Log P: 0.2789406
• 摩尔折射率: 95.7651 cm^3
• 极化性: 37.413544 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4