4-methoxy-N-{[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 385385
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: S(=O)(=O)(NCC1CN(Cc2nccs2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C17H23N3O3S2/c1-23-15-4-6-16(7-5-15)25(21,22)19-11-14-3-2-9-20(12-14)13-17-18-8-10-24-17/h4-8,10,14,19H,2-3,9,11-13H2,1H3
• InChIKey: NATABWVHLQYWBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49698377
• LogD (pH = 7.4): 1.5661373
• Log P: 1.6306773
• 摩尔折射率: 98.8941 cm^3
• 极化性: 39.21089 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6