N-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 763310
• 分子式: C19H26N2O4S3
• 平均质量: 442.61574
• 单一同位素质量: 442.10547032
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N2O4S3/c1-15-11-19(16(2)26-15)28(24,25)21-10-6-9-18(13-21)12-20-27(22,23)14-17-7-4-3-5-8-17/h3-5,7-8,11,18,20H,6,9-10,12-14H2,1-2H3
• InChIKey: ZTLOVOBRLGJRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({1-[(2,5-dimethyl-3-thienyl)sulfonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.602751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0026722
• LogD (pH = 7.4): 3.0024343
• Log P: 3.0026753
• 摩尔折射率: 113.1099 cm^3
• 极化性: 44.919678 Å^3
• 极化表面积: 83.55 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: 3.33
• LOG S: -4.85
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5