ethyl 2-[1-({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)piperidin-2-yl]acetate

• ChemBase编号: 374994
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(nc(nc2c1cccc2)CN1C(CC(=O)OCC)CCCC1)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc2ccccc2c(n1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C27H33N5O4/c1-2-35-25(33)18-20-8-5-6-12-32(20)19-24-28-22-10-4-3-9-21(22)26(29-24)30-13-15-31(16-14-30)27(34)23-11-7-17-36-23/h3-4,7,9-11,17,20H,2,5-6,8,12-16,18-19H2,1H3
• InChIKey: OBXNUACSEFOTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)piperidin-2-yl]acetate
• 别名: ethyl [1-({4-[4-(2-furoyl)-1-piperazinyl]-2-quinazolinyl}methyl)-2-piperidinyl]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5123188
• LogD (pH = 7.4): 3.5373378
• Log P: 3.5941439
• 摩尔折射率: 137.0926 cm^3
• 极化性: 53.1007 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.76
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 6