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

• ChemBase编号: 541972
• 分子式: C17H21N3O4S2
• 平均质量: 395.49634
• 单一同位素质量: 395.09734817
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2scnc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C17H21N3O4S2/c1-24-14-4-6-15(7-5-14)26(22,23)19-9-13-3-2-8-20(11-13)17(21)16-10-18-12-25-16/h4-7,10,12-13,19H,2-3,8-9,11H2,1H3
• InChIKey: CAWFEKCEKVVFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(1,3-thiazol-5-ylcarbonyl)-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): 1.0465372
• LogD (pH = 7.4): 1.0462052
• Log P: 1.046546
• 摩尔折射率: 99.6803 cm^3
• 极化性: 38.763767 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -3.44
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4