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

• ChemBase编号: 408939
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C23H30N4O4/c1-15-19-5-4-18(30-2)14-20(19)25-23(24-15)27-12-6-16(7-13-27)21(28)26-10-8-17(9-11-26)22(29)31-3/h4-5,14,16-17H,6-13H2,1-3H3
• InChIKey: LQPYAJCGARIQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
• 别名: methyl 1-{[1-(7-methoxy-4-methyl-2-quinazolinyl)-4-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): 1.9348352
• LogD (pH = 7.4): 2.1152375
• Log P: 2.1181161
• 摩尔折射率: 117.3783 cm^3
• 极化性: 45.925415 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -4.68
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 3