2-{4-[(3-{[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 474134
• 分子式: C28H35N5O5S
• 平均质量: 553.673
• 单一同位素质量: 553.23589025
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(Oc2cc(CN3CCN(c4ncccn4)CC3)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ncccn1)OC
• InChI: InChI=1S/C28H35N5O5S/c1-36-24-7-8-26(37-2)27(20-24)39(34,35)33-13-9-23(10-14-33)38-25-6-3-5-22(19-25)21-31-15-17-32(18-16-31)28-29-11-4-12-30-28/h3-8,11-12,19-20,23H,9-10,13-18,21H2,1-2H3
• InChIKey: POPKYVUJZHTVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-{[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[(3-{[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}pyrimidine
• 别名: 2-{4-[3-({1-[(2,5-dimethoxyphenyl)sulfonyl]-4-piperidinyl}oxy)benzyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.1361574
• LogD (pH = 7.4): 2.6014946
• Log P: 2.7984097
• 摩尔折射率: 150.6215 cm^3
• 极化性: 58.357193 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.92
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 6