6-chloro-4-(4-methoxypiperidin-1-yl)-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinazoline

• ChemBase编号: 491559
• 分子式: C25H30ClN5O
• 平均质量: 451.9916
• 单一同位素质量: 451.21388829
• SMILES: c1(c2c(nc(n1)CN1C(c3cnccc3)CCCC1)ccc(c2)Cl)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1nc(CN2CCCCC2c2cccnc2)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C25H30ClN5O/c1-32-20-9-13-30(14-10-20)25-21-15-19(26)7-8-22(21)28-24(29-25)17-31-12-3-2-6-23(31)18-5-4-11-27-16-18/h4-5,7-8,11,15-16,20,23H,2-3,6,9-10,12-14,17H2,1H3
• InChIKey: VMDDKAUGKKXOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-(4-methoxypiperidin-1-yl)-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinazoline
• IUPAC传统名: 6-chloro-4-(4-methoxypiperidin-1-yl)-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinazoline
• 别名: 6-chloro-4-(4-methoxy-1-piperidinyl)-2-{[2-(3-pyridinyl)-1-piperidinyl]methyl}quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7760842
• LogD (pH = 7.4): 4.466213
• Log P: 4.4883633
• 摩尔折射率: 129.1442 cm^3
• 极化性: 50.60099 Å^3
• 极化表面积: 54.38 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: 3.69
• LOG S: -4.5
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4