2-methyl-4-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 746977
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H26N4O2/c1-20(2,26)7-6-16-4-3-5-17(14-16)19(25)24-12-10-23(11-13-24)18-15-21-8-9-22-18/h3-5,8-9,14-15,26H,6-7,10-13H2,1-2H3
• InChIKey: LVUBDHOZBAYBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8315147
• LogD (pH = 7.4): 1.8316212
• Log P: 1.8316225
• 摩尔折射率: 102.707 cm^3
• 极化性: 38.490284 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.21
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5