2-(1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-2-yl)acetamide

• ChemBase编号: 724905
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(CN2C(CC(=O)N)CCCC2)cc2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c22-20(26)14-18-6-3-4-8-25(18)15-17-13-16-5-1-2-7-19(16)23-21(17)24-9-11-27-12-10-24/h1-2,5,7,13,18H,3-4,6,8-12,14-15H2,(H2,22,26)
• InChIKey: NXTISCSPYMOACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-2-yl)acetamide
• IUPAC传统名: 2-(1-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-2-yl)acetamide
• 别名: 2-{1-[(2-morpholin-4-ylquinolin-3-yl)methyl]piperidin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.227541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77295125
• LogD (pH = 7.4): 0.87440306
• Log P: 2.3744848
• 摩尔折射率: 106.757 cm^3
• 极化性: 42.146927 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.93
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5