ethyl 2-{1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 844348
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2C(CC(=O)OCC)CCCC2)CC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C24H32N4O3/c1-3-31-22(29)16-19-8-6-7-13-28(19)23(30)18-11-14-27(15-12-18)24-25-17(2)20-9-4-5-10-21(20)26-24/h4-5,9-10,18-19H,3,6-8,11-16H2,1-2H3
• InChIKey: JPHBWUBSZGHBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl (1-{[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.142648
• LogD (pH = 7.4): 3.184059
• Log P: 3.184614
• 摩尔折射率: 119.878 cm^3
• 极化性: 47.08603 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.83
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4