N-(isoquinolin-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 403255
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)Nc2c3c(cncc3)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1cccc2c1ccnc2
• InChI: InChI=1S/C19H24N4O/c1-14-5-2-3-10-23(14)16-12-22(13-16)19(24)21-18-7-4-6-15-11-20-9-8-17(15)18/h4,6-9,11,14,16H,2-3,5,10,12-13H2,1H3,(H,21,24)
• InChIKey: DFZJMIHICJWSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(isoquinolin-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-isoquinolin-5-yl-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.720062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2533107
• LogD (pH = 7.4): 1.5662166
• Log P: 2.2703948
• 摩尔折射率: 95.9655 cm^3
• 极化性: 37.77454 Å^3
• 极化表面积: 48.47 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: 1.96
• LOG S: -3.24
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2