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

• ChemBase编号: 549920
• 分子式: C25H30ClN5O3S
• 平均质量: 516.0554
• 单一同位素质量: 515.17578853
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Clc1cccc(c1C)S(=O)(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C25H30ClN5O3S/c1-20-23(26)5-2-6-24(20)35(32,33)29-13-4-18-34-22-9-7-21(8-10-22)19-30-14-16-31(17-15-30)25-27-11-3-12-28-25/h2-3,5-12,29H,4,13-19H2,1H3
• InChIKey: POWFVMDHLRVURU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.710014
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3790476
• LogD (pH = 7.4): 3.853673
• Log P: 4.0593405
• 摩尔折射率: 140.0778 cm^3
• 极化性: 53.994526 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: 4.63
• LOG S: -5.26
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9