3-[(3-hydroxypiperidin-1-yl)methyl]-N-(quinoxalin-6-yl)benzamide

• ChemBase编号: 593751
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(Nc1cc2nccnc2cc1)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H22N4O2/c26-18-5-2-10-25(14-18)13-15-3-1-4-16(11-15)21(27)24-17-6-7-19-20(12-17)23-9-8-22-19/h1,3-4,6-9,11-12,18,26H,2,5,10,13-14H2,(H,24,27)
• InChIKey: LOIZPDVEQKIGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(quinoxalin-6-yl)benzamide
• IUPAC传统名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(quinoxalin-6-yl)benzamide
• 别名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-quinoxalin-6-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.209381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20010762
• LogD (pH = 7.4): 1.5377257
• Log P: 2.1078224
• 摩尔折射率: 105.0301 cm^3
• 极化性: 41.13509 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.89
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4