ethyl 1-[3-({[(3-chlorophenyl)methyl]amino}methyl)-8-methylquinolin-2-yl]piperidine-4-carboxylate

• ChemBase编号: 319613
• 分子式: C26H30ClN3O2
• 平均质量: 451.9883
• 单一同位素质量: 451.2026549
• SMILES: c1(nc2c(cc1CNCc1cc(Cl)ccc1)cccc2C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(C)cccc2cc1CNCc1cccc(c1)Cl
• InChI: InChI=1S/C26H30ClN3O2/c1-3-32-26(31)20-10-12-30(13-11-20)25-22(15-21-8-4-6-18(2)24(21)29-25)17-28-16-19-7-5-9-23(27)14-19/h4-9,14-15,20,28H,3,10-13,16-17H2,1-2H3
• InChIKey: HLEVSBKDSXCWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-({[(3-chlorophenyl)methyl]amino}methyl)-8-methylquinolin-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-({[(3-chlorophenyl)methyl]amino}methyl)-8-methylquinolin-2-yl]piperidine-4-carboxylate
• 别名: ethyl 1-(3-{[(3-chlorobenzyl)amino]methyl}-8-methyl-2-quinolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0546024
• LogD (pH = 7.4): 4.763278
• Log P: 5.8095026
• 摩尔折射率: 130.3276 cm^3
• 极化性: 51.2794 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.46
• LOG S: -7.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6