1-[3-(4-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 575858
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: N1(c2cc(N3CCC(NC(Cn4ncnc4)C)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C20H28N6O/c1-16(13-25-15-21-14-22-25)23-17-7-10-24(11-8-17)18-4-2-5-19(12-18)26-9-3-6-20(26)27/h2,4-5,12,14-17,23H,3,6-11,13H2,1H3
• InChIKey: GHQNXGWRLPCGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(4-{[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[3-(4-{[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1971164
• LogD (pH = 7.4): -1.3549981
• Log P: 1.0134636
• Molar Refractivity: 118.1025 cm^3
• Polarizability: 40.273006 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.48
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6