ethyl 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-amido]piperidine-1-carboxylate

• ChemBase编号: 821192
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C25H35N5O4/c1-4-33-20-6-7-22-21(16-20)17(3)26-24(28-22)29-12-8-18(9-13-29)23(31)27-19-10-14-30(15-11-19)25(32)34-5-2/h6-7,16,18-19H,4-5,8-15H2,1-3H3,(H,27,31)
• InChIKey: KMQMANZMGVYMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.315914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.21506
• LogD (pH = 7.4): 2.2614179
• Log P: 2.262043
• 摩尔折射率: 130.1737 cm^3
• 极化性: 50.746788 Å^3
• 极化表面积: 96.89 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: 1
• Log P: 3.02
• LOG S: -7.8
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3