N-(6-methoxyquinolin-8-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 836263
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCCCC2CN2CCOCC2)c2c(c1)cccn2
• InChI: InChI=1S/C21H28N4O3/c1-27-18-13-16-5-4-7-22-20(16)19(14-18)23-21(26)25-8-3-2-6-17(25)15-24-9-11-28-12-10-24/h4-5,7,13-14,17H,2-3,6,8-12,15H2,1H3,(H,23,26)
• InChIKey: XVJYRYLTFYFLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxyquinolin-8-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-methoxyquinolin-8-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(6-methoxyquinolin-8-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.542688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7655111
• LogD (pH = 7.4): 1.9483386
• Log P: 2.0350235
• 摩尔折射率: 108.6814 cm^3
• 极化性: 42.810078 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.44
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4