4-methoxy-N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 591910
• 分子式: C17H22N4O4S2
• 平均质量: 410.51098
• 单一同位素质量: 410.1082472
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)c3ccc(cc3)OC)CCC2)c(nns1)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C17H22N4O4S2/c1-12-16(26-20-19-12)17(22)21-9-3-4-13(11-21)10-18-27(23,24)15-7-5-14(25-2)6-8-15/h5-8,13,18H,3-4,9-11H2,1-2H3
• InChIKey: HCBWHXXFFCCRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1078565
• LogD (pH = 7.4): 1.1075202
• Log P: 1.1078609
• 摩尔折射率: 103.3614 cm^3
• 极化性: 39.71081 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.75
• LOG S: -3.31
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4