N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 600146
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)CN1CCCCC1)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNC(=O)CN2CCCCC2)nc2c1cccc2
• InChI: InChI=1S/C27H34N6O2/c1-35-24-12-6-5-11-23(24)32-15-17-33(18-16-32)27-21-9-3-4-10-22(21)29-25(30-27)19-28-26(34)20-31-13-7-2-8-14-31/h3-6,9-12H,2,7-8,13-20H2,1H3,(H,28,34)
• InChIKey: MYGCJTWMFVYAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.028343
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.162488
• LogD (pH = 7.4): 3.758189
• Log P: 4.052537
• 摩尔折射率: 139.5533 cm^3
• 极化性: 53.81957 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.41
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6