ethyl 4-{[6-chloro-4-(4-methoxypiperidin-1-yl)quinazolin-2-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 366245
• 分子式: C22H30ClN5O3
• 平均质量: 447.9583
• 单一同位素质量: 447.20371753
• SMILES: c1(c2c(nc(n1)CN1CCN(C(=O)OCC)CC1)ccc(c2)Cl)N1CCC(CC1)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc2ccc(cc2c(n1)N1CCC(CC1)OC)Cl
• InChI: InChI=1S/C22H30ClN5O3/c1-3-31-22(29)28-12-10-26(11-13-28)15-20-24-19-5-4-16(23)14-18(19)21(25-20)27-8-6-17(30-2)7-9-27/h4-5,14,17H,3,6-13,15H2,1-2H3
• InChIKey: NVBGCGYNOSACQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[6-chloro-4-(4-methoxypiperidin-1-yl)quinazolin-2-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[6-chloro-4-(4-methoxypiperidin-1-yl)quinazolin-2-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[6-chloro-4-(4-methoxy-1-piperidinyl)-2-quinazolinyl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1980581
• LogD (pH = 7.4): 3.2372508
• Log P: 3.2377741
• 摩尔折射率: 121.5698 cm^3
• 极化性: 47.502808 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.66
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3