(2-{[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 340500
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H26N4O/c1-17-22-20(21-8-4-5-9-25(17)21)15-24-12-10-23(11-13-24)14-18-6-2-3-7-19(18)16-26/h2-9,26H,10-16H2,1H3
• InChIKey: OESNODWWFWVEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(3-methylimidazo[1,5-a]pyridin-1-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): -2.091061
• LogD (pH = 7.4): 0.49739423
• Log P: 1.3615819
• 摩尔折射率: 106.2765 cm^3
• 极化性: 41.16994 Å^3
• 极化表面积: 44.01 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: 0.57
• LOG S: -1.23
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 5