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

• ChemBase编号: 538065
• 分子式: C18H28N2O3S2
• 平均质量: 384.55652
• 单一同位素质量: 384.15413477
• SMILES: S(=O)(=O)(NCC1CN(C2CCSCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C18H28N2O3S2/c1-23-17-4-6-18(7-5-17)25(21,22)19-13-15-3-2-10-20(14-15)16-8-11-24-12-9-16/h4-7,15-16,19H,2-3,8-14H2,1H3
• InChIKey: UNEYXOZRNCJCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.468667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1862706
• LogD (pH = 7.4): 0.395081
• Log P: 1.8695394
• 摩尔折射率: 104.1992 cm^3
• 极化性: 41.509136 Å^3
• 极化表面积: 58.64 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4