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

• ChemBase编号: 640809
• 分子式: C19H24N2O4S2
• 平均质量: 408.53486
• 单一同位素质量: 408.11774926
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2c(ccs2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C19H24N2O4S2/c1-14-9-11-26-18(14)19(22)21-10-3-4-15(13-21)12-20-27(23,24)17-7-5-16(25-2)6-8-17/h5-9,11,15,20H,3-4,10,12-13H2,1-2H3
• InChIKey: TZUCLPJPSGNKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6816123
• LogD (pH = 7.4): 2.6812758
• Log P: 2.6816165
• 摩尔折射率: 106.6189 cm^3
• 极化性: 41.349308 Å^3
• 极化表面积: 75.71 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: 2.57
• LOG S: -4.33
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4