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

• ChemBase编号: 339510
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C22H28N4O3/c1-15-18-5-3-4-6-19(18)24-22(23-15)26-13-7-16(8-14-26)20(27)25-11-9-17(10-12-25)21(28)29-2/h3-6,16-17H,7-14H2,1-2H3
• InChIKey: WKHJTVWYRGUENL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.233822
• LogD (pH = 7.4): 2.2752326
• Log P: 2.2757874
• 摩尔折射率: 110.9151 cm^3
• 极化性: 43.40363 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -4.89
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3