1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 580772
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)CCc2nccnc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCc1cnccn1
• InChI: InChI=1S/C21H28N4O/c1-16(2)17-5-7-18(8-6-17)24-20-4-3-13-25(15-20)21(26)10-9-19-14-22-11-12-23-19/h5-8,11-12,14,16,20,24H,3-4,9-10,13,15H2,1-2H3
• InChIKey: JBVKXGULWDFPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: N-(4-isopropylphenyl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.019775
• LogD (pH = 7.4): 2.1182044
• Log P: 2.119616
• Molar Refractivity: 104.5294 cm^3
• Polarizability: 39.928474 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -4.82
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5