{2-[(4-{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol

• ChemBase编号: 320667
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C23H28N4O/c1-19-8-9-23(27(19)22-7-4-10-24-15-22)17-26-13-11-25(12-14-26)16-20-5-2-3-6-21(20)18-28/h2-10,15,28H,11-14,16-18H2,1H3
• InChIKey: FKNSRWAKNLPHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC传统名: {2-[(4-{[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• 别名: [2-({4-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.037328854
• LogD (pH = 7.4): 1.8810955
• Log P: 2.5822942
• 摩尔折射率: 124.702 cm^3
• 极化性: 44.641293 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.77
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6