1-(4-chlorophenyl)-N-[1-(pyridin-2-yl)propan-2-yl]cyclobutane-1-carboxamide

• ChemBase ID: 726408
• Molecular Formular: C19H21ClN2O
• Molecular Mass: 328.83584
• Monoisotopic Mass: 328.13424098
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)C1(CCC1)c1ccc(cc1)Cl)Cc1ccccn1
• InChI: InChI=1S/C19H21ClN2O/c1-14(13-17-5-2-3-12-21-17)22-18(23)19(10-4-11-19)15-6-8-16(20)9-7-15/h2-3,5-9,12,14H,4,10-11,13H2,1H3,(H,22,23)
• InChIKey: VZKWHBXGNRXIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-[1-(pyridin-2-yl)propan-2-yl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-[1-(pyridin-2-yl)propan-2-yl]cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-(1-methyl-2-pyridin-2-ylethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9101958
• LogD (pH = 7.4): 3.9529011
• Log P: 3.953476
• Molar Refractivity: 91.8153 cm^3
• Polarizability: 36.091053 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -2.96
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5