2-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-4-(pyrimidin-5-yl)phenol

• ChemBase编号: 752528
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(cc(c2cncnc2)ccc1O)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cc(ccc1O)c1cncnc1
• InChI: InChI=1S/C21H21ClN4O/c22-19-2-1-3-20(11-19)26-8-6-25(7-9-26)14-17-10-16(4-5-21(17)27)18-12-23-15-24-13-18/h1-5,10-13,15,27H,6-9,14H2
• InChIKey: SYWVXXYJVSVYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-4-(pyrimidin-5-yl)phenol
• IUPAC传统名: 2-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-4-(pyrimidin-5-yl)phenol
• 别名: 2-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}-4-(5-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.826265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8889055
• LogD (pH = 7.4): 2.5580328
• Log P: 2.8743548
• 摩尔折射率: 109.7355 cm^3
• 极化性: 42.69866 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.1
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4