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

• ChemBase ID: 403255
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(isoquinolin-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(isoquinolin-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• Synonyms: N-isoquinolin-5-yl-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.720062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2533107
• LogD (pH = 7.4): 1.5662166
• Log P: 2.2703948
• Molar Refractivity: 95.9655 cm^3
• Polarizability: 37.77454 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2