N-[1-(2,8-dimethylquinoline-4-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 345546
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CCC(NC(=O)C)CC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CC(=O)NC1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H23N3O2/c1-12-5-4-6-16-17(11-13(2)20-18(12)16)19(24)22-9-7-15(8-10-22)21-14(3)23/h4-6,11,15H,7-10H2,1-3H3,(H,21,23)
• InChIKey: BOCXFAGDULHKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,8-dimethylquinoline-4-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[1-(2,8-dimethylquinoline-4-carbonyl)piperidin-4-yl]acetamide
• 别名: N-{1-[(2,8-dimethylquinolin-4-yl)carbonyl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.493422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0998316
• LogD (pH = 7.4): 1.1036599
• Log P: 1.1037089
• 摩尔折射率: 93.3094 cm^3
• 极化性: 36.678173 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2