[1-(2,3-dimethylquinoxaline-6-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol

• ChemBase编号: 461331
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-18-19(2)27-23-15-21(9-10-22(23)26-18)24(30)28-14-6-12-25(16-28,17-29)13-11-20-7-4-3-5-8-20/h3-5,7-10,15,29H,6,11-14,16-17H2,1-2H3
• InChIKey: WCYNUKCTVSRCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dimethylquinoxaline-6-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,3-dimethylquinoxaline-6-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• 别名: [1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1952453
• LogD (pH = 7.4): 3.1953201
• Log P: 3.195321
• 摩尔折射率: 117.5886 cm^3
• 极化性: 46.575375 Å^3
• 极化表面积: 66.32 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: 3.18
• LOG S: -5.88
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5