1-(2-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 696827
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(CCN2C(=O)CCC2)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-14(13-24-16(3)20-15(2)21-24)19(26)23-11-7-17(8-12-23)6-10-22-9-4-5-18(22)25/h14,17H,4-13H2,1-3H3
• InChIKey: ZVRLOYVOMRYRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62694544
• LogD (pH = 7.4): 0.627874
• Log P: 0.6278859
• Molar Refractivity: 112.2883 cm^3
• Polarizability: 38.38846 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.15
• LOG S: -3.27
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6