2-{4-[4-(2-methoxyphenoxy)piperidin-1-yl]piperidin-1-yl}-4,6,7-trimethylquinazoline

• ChemBase编号: 585488
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2CCC(Oc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C28H36N4O2/c1-19-17-24-21(3)29-28(30-25(24)18-20(19)2)32-13-9-22(10-14-32)31-15-11-23(12-16-31)34-27-8-6-5-7-26(27)33-4/h5-8,17-18,22-23H,9-16H2,1-4H3
• InChIKey: HZDPITRYRIMVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2-methoxyphenoxy)piperidin-1-yl]piperidin-1-yl}-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-{4-[4-(2-methoxyphenoxy)piperidin-1-yl]piperidin-1-yl}-4,6,7-trimethylquinazoline
• 别名: 4-(2-methoxyphenoxy)-1'-(4,6,7-trimethyl-2-quinazolinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6696441
• LogD (pH = 7.4): 3.4946525
• Log P: 4.8914514
• 摩尔折射率: 137.7475 cm^3
• 极化性: 53.777332 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -6.59
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4