N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)prop-2-ene-1-sulfonamide

• ChemBase编号: 347115
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: S(=O)(=O)(NCc1c(N2CCN(c3ncccc3)CC2)nccc1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H23N5O2S/c1-2-14-26(24,25)21-15-16-6-5-9-20-18(16)23-12-10-22(11-13-23)17-7-3-4-8-19-17/h2-9,21H,1,10-15H2
• InChIKey: XOPCDFVUOYUGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)prop-2-ene-1-sulfonamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)prop-2-ene-1-sulfonamide
• 别名: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-2-propene-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.766255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35340193
• LogD (pH = 7.4): 1.8313249
• Log P: 1.8961926
• 摩尔折射率: 104.1531 cm^3
• 极化性: 39.48379 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.68
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6