methyl 1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidine-2-carboxylate

• ChemBase编号: 402023
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2C(C(=O)OC)CCCC2)CC1
• Canonical SMILES: COC(=O)C1CCCCN1C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C23H32N4O2/c1-15-13-19-17(3)24-23(25-20(19)14-16(15)2)26-11-8-18(9-12-26)27-10-6-5-7-21(27)22(28)29-4/h13-14,18,21H,5-12H2,1-4H3
• InChIKey: BPLCLPZZGDCPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidine-2-carboxylate
• 别名: methyl 1'-(4,6,7-trimethyl-2-quinazolinyl)-1,4'-bipiperidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1483116
• LogD (pH = 7.4): 3.8294346
• Log P: 4.0831113
• 摩尔折射率: 116.0411 cm^3
• 极化性: 45.41194 Å^3
• 极化表面积: 58.56 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: 4.5
• LOG S: -5.29
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3