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

• ChemBase编号: 484678
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: S(=O)(=O)(NCc1c(N2CCN(c3c(C)cccc3)CC2)nccc1)C(C)C
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C20H28N4O2S/c1-16(2)27(25,26)22-15-18-8-6-10-21-20(18)24-13-11-23(12-14-24)19-9-5-4-7-17(19)3/h4-10,16,22H,11-15H2,1-3H3
• InChIKey: HNYWQXNTUBMPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propane-2-sulfonamide
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propane-2-sulfonamide
• 别名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propane-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.99624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.548409
• LogD (pH = 7.4): 3.2042613
• Log P: 3.2271512
• 摩尔折射率: 111.1662 cm^3
• 极化性: 42.37819 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.06
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5