{1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methoxyquinolin-2-yl]piperidin-3-yl}methanol

• ChemBase编号: 394786
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c1(nc2c(cc1CNCCC1=CCCCC1)ccc(c2)OC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CNCCC1=CCCCC1
• InChI: InChI=1S/C25H35N3O2/c1-30-23-10-9-21-14-22(16-26-12-11-19-6-3-2-4-7-19)25(27-24(21)15-23)28-13-5-8-20(17-28)18-29/h6,9-10,14-15,20,26,29H,2-5,7-8,11-13,16-18H2,1H3
• InChIKey: VNRGAGKKDWUNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methoxyquinolin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methoxyquinolin-2-yl]piperidin-3-yl}methanol
• 别名: {1-[3-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-7-methoxy-2-quinolinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9691289
• LogD (pH = 7.4): 2.2456477
• Log P: 4.1296153
• 摩尔折射率: 124.1491 cm^3
• 极化性: 48.69783 Å^3
• 极化表面积: 57.62 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: 4
• 质子供体: 2
• Log P: 5.22
• LOG S: -5.33
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 7