2-(4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenoxy)pyrimidine

• ChemBase编号: 737864
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: N1(C2CN(Cc3ccc(Oc4ncccn4)cc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H31N5O/c1-2-6-23(7-3-1)30-16-18-31(19-17-30)24-8-4-15-29(21-24)20-22-9-11-25(12-10-22)32-26-27-13-5-14-28-26/h1-3,5-7,9-14,24H,4,8,15-21H2
• InChIKey: DHMCRMMPHLXVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• IUPAC传统名: 2-(4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenoxy)pyrimidine
• 别名: 2-(4-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}phenoxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0838339
• LogD (pH = 7.4): 2.8255966
• Log P: 4.3926544
• 摩尔折射率: 129.2307 cm^3
• 极化性: 49.638916 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.2
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6