N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase ID: 630853
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)Nc2cc3oc(=O)cc(c3cc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-19(24)26-18-10-15(6-7-17(13)18)21-20(25)22-11-16(12-22)23-8-4-3-5-14(23)2/h6-7,9-10,14,16H,3-5,8,11-12H2,1-2H3,(H,21,25)
• InChIKey: ZLMIDTUFLIZFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(4-methyl-2-oxochromen-7-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• Synonyms: N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.035859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13678928
• LogD (pH = 7.4): 1.9014127
• Log P: 2.608099
• Molar Refractivity: 101.4448 cm^3
• Polarizability: 38.358673 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.16
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 2