ethyl 1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 394833
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N2CCC(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C24H32N4O4/c1-4-32-23(30)17-9-12-27(13-10-17)22(29)18-6-5-11-28(15-18)24-25-16(2)20-8-7-19(31-3)14-21(20)26-24/h7-8,14,17-18H,4-6,9-13,15H2,1-3H3
• InChIKey: KSYJHLLPFSHZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinyl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4500477
• LogD (pH = 7.4): 2.628001
• Log P: 2.6308317
• 摩尔折射率: 121.9729 cm^3
• 极化性: 47.764687 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.24
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 3