N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase ID: 383319
• Molecular Formular: C19H27ClN4O2
• Molecular Mass: 378.89628
• Monoisotopic Mass: 378.1822538
• SMILES: N1(C(=O)Nc2cc(C(=O)N(C)C)c(cc2)Cl)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc(c(c1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C19H27ClN4O2/c1-13-6-4-5-9-24(13)15-11-23(12-15)19(26)21-14-7-8-17(20)16(10-14)18(25)22(2)3/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3,(H,21,26)
• InChIKey: LWMDOUVWHXUGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• Synonyms: N-{4-chloro-3-[(dimethylamino)carbonyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06585902
• LogD (pH = 7.4): 1.698216
• Log P: 2.4006276
• Molar Refractivity: 105.3488 cm^3
• Polarizability: 39.565853 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.84
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3