1-[(3-methylquinoxalin-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 356520
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-15-19(23-18-7-3-2-6-17(18)22-15)14-24-11-8-20(25,9-12-24)16-5-4-10-21-13-16/h2-7,10,13,25H,8-9,11-12,14H2,1H3
• InChIKey: PBERUNDJHHQDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylquinoxalin-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(3-methylquinoxalin-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(3-methylquinoxalin-2-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64539677
• LogD (pH = 7.4): 0.9359261
• Log P: 1.2019461
• 摩尔折射率: 96.132 cm^3
• 极化性: 39.0019 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -0.87
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3