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

• ChemBase编号: 482624
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)C1CCCCC1)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNC(=O)C2CCCCC2)nc2c1cccc2
• InChI: InChI=1S/C27H33N5O2/c1-34-24-14-8-7-13-23(24)31-15-17-32(18-16-31)26-21-11-5-6-12-22(21)29-25(30-26)19-28-27(33)20-9-3-2-4-10-20/h5-8,11-14,20H,2-4,9-10,15-19H2,1H3,(H,28,33)
• InChIKey: YPFYJAJNLUDAOX-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)cyclohexanecarboxamide
• IUPAC传统名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)cyclohexanecarboxamide
• 别名: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.314606
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.3344064
• LogD (pH = 7.4): 5.3426685
• Log P: 5.3427753
• 摩尔折射率: 135.1845 cm^3
• 极化性: 52.29446 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.99
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5