1-(2-{[(6-methoxyquinolin-8-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 551275
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(NC(=O)NCCN2CC(C(=O)N)CCC2)c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)NCCN2CCCC(C2)C(=O)N)c2c(c1)cccn2
• InChI: InChI=1S/C19H25N5O3/c1-27-15-10-13-4-2-6-21-17(13)16(11-15)23-19(26)22-7-9-24-8-3-5-14(12-24)18(20)25/h2,4,6,10-11,14H,3,5,7-9,12H2,1H3,(H2,20,25)(H2,22,23,26)
• InChIKey: DFGZPYLXSVHKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(6-methoxyquinolin-8-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(6-methoxyquinolin-8-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(6-methoxyquinolin-8-yl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.66776
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1896598
• LogD (pH = 7.4): -0.41474652
• Log P: 0.5417901
• 摩尔折射率: 102.9481 cm^3
• 极化性: 40.373486 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6