N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonamide

• ChemBase编号: 492929
• 分子式: C14H19N3O3S2
• 平均质量: 341.44896
• 单一同位素质量: 341.08678348
• SMILES: S(=O)(=O)(c1cc2sc(=O)[nH]c2cc1)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNS(=O)(=O)c1ccc2c(c1)sc(=O)[nH]2
• InChI: InChI=1S/C14H19N3O3S2/c1-17-6-2-3-10(9-17)8-15-22(19,20)11-4-5-12-13(7-11)21-14(18)16-12/h4-5,7,10,15H,2-3,6,8-9H2,1H3,(H,16,18)
• InChIKey: NKZVSGMUEGGZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.966151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1687398
• LogD (pH = 7.4): 0.59931666
• Log P: 1.2605312
• 摩尔折射率: 89.9324 cm^3
• 极化性: 34.707996 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.83
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3