2-{1-[(6-methylquinolin-5-yl)methyl]piperidin-2-yl}acetamide

• ChemBase编号: 408363
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C(CC(=O)N)CCCC1
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C18H23N3O/c1-13-7-8-17-15(6-4-9-20-17)16(13)12-21-10-3-2-5-14(21)11-18(19)22/h4,6-9,14H,2-3,5,10-12H2,1H3,(H2,19,22)
• InChIKey: ZIMNBVNASPGQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylquinolin-5-yl)methyl]piperidin-2-yl}acetamide
• IUPAC传统名: 2-{1-[(6-methylquinolin-5-yl)methyl]piperidin-2-yl}acetamide
• 别名: 2-{1-[(6-methylquinolin-5-yl)methyl]piperidin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.493027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0526701
• LogD (pH = 7.4): -0.10289682
• Log P: 2.4039052
• 摩尔折射率: 87.9816 cm^3
• 极化性: 35.479736 Å^3
• 极化表面积: 59.22 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.72
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4