N-[1-(quinolin-5-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 533429
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(Cc2c3c(nccc3)ccc2)CC(NC(=O)C)CCC1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C17H21N3O/c1-13(21)19-15-6-4-10-20(12-15)11-14-5-2-8-17-16(14)7-3-9-18-17/h2-3,5,7-9,15H,4,6,10-12H2,1H3,(H,19,21)
• InChIKey: QAGBEAROLNUZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(quinolin-5-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: N-[1-(quinolin-5-ylmethyl)piperidin-3-yl]acetamide
• 别名: N-[1-(quinolin-5-ylmethyl)piperidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.831926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3165925
• LogD (pH = 7.4): 0.43539587
• Log P: 1.5597246
• 摩尔折射率: 83.1268 cm^3
• 极化性: 33.714626 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3