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

• ChemBase编号: 344492
• 分子式: C24H28ClN5O3S
• 平均质量: 502.02882
• 单一同位素质量: 501.16013846
• SMILES: S(=O)(=O)(c1cc(Cl)ccc1)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H28ClN5O3S/c25-21-4-1-5-23(18-21)34(31,32)28-12-3-17-33-22-8-6-20(7-9-22)19-29-13-15-30(16-14-29)24-26-10-2-11-27-24/h1-2,4-11,18,28H,3,12-17,19H2
• InChIKey: YOCZFHKPKXWYOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.479377
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8656496
• LogD (pH = 7.4): 3.338971
• Log P: 3.545919
• 摩尔折射率: 135.0366 cm^3
• 极化性: 52.232426 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: 4.13
• LOG S: -5.25
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9