methyl 1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 313622
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N2C(C(=O)OC)CCCC2)CC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C23H30N4O3/c1-15-7-8-19-18(14-15)16(2)24-23(25-19)26-12-9-17(10-13-26)21(28)27-11-5-4-6-20(27)22(29)30-3/h7-8,14,17,20H,4-6,9-13H2,1-3H3
• InChIKey: UXFRAZUDMXLKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-{[1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2026112
• LogD (pH = 7.4): 3.2556825
• Log P: 3.256404
• 摩尔折射率: 115.5463 cm^3
• 极化性: 45.166134 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: 3.3
• LOG S: -5.63
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3