5-chloro-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-sulfonamide

• ChemBase编号: 546812
• 分子式: C22H26ClN5O3S2
• 平均质量: 508.05654
• 单一同位素质量: 507.1165594
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H26ClN5O3S2/c23-20-7-8-21(32-20)33(29,30)26-11-2-16-31-19-5-3-18(4-6-19)17-27-12-14-28(15-13-27)22-24-9-1-10-25-22/h1,3-10,26H,2,11-17H2
• InChIKey: VPRDGRHYPVKQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-sulfonamide
• 别名: 5-chloro-N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.25016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.979065
• LogD (pH = 7.4): 3.4015644
• Log P: 3.4206355
• 摩尔折射率: 130.4622 cm^3
• 极化性: 51.02472 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.23
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9