N-{[2-(diethylamino)pyridin-3-yl]methyl}piperidine-1-sulfonamide

• ChemBase编号: 596490
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(N1CCCCC1)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNS(=O)(=O)N1CCCCC1)CC
• InChI: InChI=1S/C15H26N4O2S/c1-3-18(4-2)15-14(9-8-10-16-15)13-17-22(20,21)19-11-6-5-7-12-19/h8-10,17H,3-7,11-13H2,1-2H3
• InChIKey: VBAOXNJDHNMUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}piperidine-1-sulfonamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}piperidine-1-sulfonamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.546972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7553852
• LogD (pH = 7.4): 1.4282857
• Log P: 1.4530084
• 摩尔折射率: 90.3687 cm^3
• 极化性: 35.097404 Å^3
• 极化表面积: 65.54 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: 3.88
• LOG S: -4.21
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2