ethyl 1-[(3-methylquinoxalin-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 441187
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2ccccc2nc1C)CC1CCCCO1
• InChI: InChI=1S/C24H33N3O3/c1-3-29-23(28)24(16-19-8-6-7-15-30-19)11-13-27(14-12-24)17-22-18(2)25-20-9-4-5-10-21(20)26-22/h4-5,9-10,19H,3,6-8,11-17H2,1-2H3
• InChIKey: NHLOOCPVEAETNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-methylquinoxalin-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-methylquinoxalin-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-methyl-2-quinoxalinyl)methyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4831413
• LogD (pH = 7.4): 2.9489846
• Log P: 3.1462939
• 摩尔折射率: 115.5561 cm^3
• 极化性: 46.969856 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.15
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5