4-tert-butyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 548571
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: S(=O)(=O)(NCC1=CCCN(C1)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CN1CCC=C(C1)CNS(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H26N2O2S/c1-17(2,3)15-7-9-16(10-8-15)22(20,21)18-12-14-6-5-11-19(4)13-14/h6-10,18H,5,11-13H2,1-4H3
• InChIKey: NQDNEOHCGPKKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-tert-butyl-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]benzenesulfonamide
• 别名: 4-tert-butyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.33608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68128765
• LogD (pH = 7.4): 2.3144088
• Log P: 2.6636975
• 摩尔折射率: 92.6666 cm^3
• 极化性: 36.332336 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4