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

• ChemBase编号: 710648
• 分子式: C22H27N5O3S2
• 平均质量: 473.61148
• 单一同位素质量: 473.15553175
• SMILES: S(=O)(=O)(c1sccc1)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: O=S(=O)(c1cccs1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H27N5O3S2/c28-32(29,21-4-1-17-31-21)25-11-3-16-30-20-7-5-19(6-8-20)18-26-12-14-27(15-13-26)22-23-9-2-10-24-22/h1-2,4-10,17,25H,3,11-16,18H2
• InChIKey: QLESJIFZTPYMGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.809531
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2082553
• LogD (pH = 7.4): 2.6699271
• Log P: 2.7716966
• 摩尔折射率: 126.4975 cm^3
• 极化性: 49.05584 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.42
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9