ethyl 1-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 552815
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c1(nc2c(cc1CNCc1c(nn(c1)C)C)cc(c(c2)OC)OC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(OC)c(cc2cc1CNCc1cn(nc1C)C)OC
• InChI: InChI=1S/C26H35N5O4/c1-6-35-26(32)18-8-7-9-31(16-18)25-20(13-27-14-21-15-30(3)29-17(21)2)10-19-11-23(33-4)24(34-5)12-22(19)28-25/h10-12,15,18,27H,6-9,13-14,16H2,1-5H3
• InChIKey: PKUHDMWVMMMJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-({[(1,3-dimethylpyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxy-2-quinolinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5937308
• LogD (pH = 7.4): 2.357483
• Log P: 3.0918317
• 摩尔折射率: 146.7489 cm^3
• 极化性: 53.00258 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.76
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6