1-(2-{1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 842505
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2CCC(CCN3C(=O)CCC3)CC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C27H39N5O/c1-19-17-24-21(3)28-27(29-25(24)18-20(19)2)32-15-9-23(10-16-32)30-12-6-22(7-13-30)8-14-31-11-4-5-26(31)33/h17-18,22-23H,4-16H2,1-3H3
• InChIKey: XFHUVVXDBPIPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1'-(4,6,7-trimethyl-2-quinazolinyl)-1,4'-bipiperidin-4-yl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16578679
• LogD (pH = 7.4): 1.5623325
• Log P: 3.7048306
• 摩尔折射率: 135.4137 cm^3
• 极化性: 52.506897 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5