{3-[(2-methylphenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol

• ChemBase编号: 362913
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1c(N2CC(Cc3c(C)cccc3)(CO)CCC2)cnc2c1cccc2
• Canonical SMILES: OCC1(CCCN(C1)c1cnc2c(n1)cccc2)Cc1ccccc1C
• InChI: InChI=1S/C22H25N3O/c1-17-7-2-3-8-18(17)13-22(16-26)11-6-12-25(15-22)21-14-23-19-9-4-5-10-20(19)24-21/h2-5,7-10,14,26H,6,11-13,15-16H2,1H3
• InChIKey: JOHSNQFEUBEHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol
• 别名: [3-(2-methylbenzyl)-1-quinoxalin-2-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.05968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4050617
• LogD (pH = 7.4): 4.4059315
• Log P: 4.4059424
• 摩尔折射率: 104.7161 cm^3
• 极化性: 41.301342 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.42
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4