N-[3-(propan-2-yl)phenyl]-4-{[(pyridin-3-yl)carbamoyl]methyl}piperazine-1-carboxamide

• ChemBase ID: 653210
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(N1CCN(CC(=O)Nc2cnccc2)CC1)Nc1cc(C(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCN(CC1)C(=O)Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C21H27N5O2/c1-16(2)17-5-3-6-18(13-17)24-21(28)26-11-9-25(10-12-26)15-20(27)23-19-7-4-8-22-14-19/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: UJPTYFNNQTYTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yl)phenyl]-4-{[(pyridin-3-yl)carbamoyl]methyl}piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-isopropylphenyl)-4-{[(pyridin-3-yl)carbamoyl]methyl}piperazine-1-carboxamide
• Synonyms: N-(3-isopropylphenyl)-4-[2-oxo-2-(pyridin-3-ylamino)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.172364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9865519
• LogD (pH = 7.4): 2.109713
• Log P: 2.1115043
• Molar Refractivity: 111.837 cm^3
• Polarizability: 41.689007 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.45
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5