N-benzyl-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 689764
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(N1CCN(Cc2ncccc2C)CC1)NCc1ccccc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-16-6-5-9-19-18(16)15-21-10-12-22(13-11-21)25(23,24)20-14-17-7-3-2-4-8-17/h2-9,20H,10-15H2,1H3
• InChIKey: SOYZAWHVIHVOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-sulfonamide
• 别名: N-benzyl-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.983697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.124473
• LogD (pH = 7.4): 1.3491231
• Log P: 1.3530109
• 摩尔折射率: 99.1691 cm^3
• 极化性: 39.46575 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -0.18
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4