1-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase ID: 578231
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-24-15-22-23-19(24)11-16-7-9-25(10-8-16)21(28)14-26-13-18(12-20(26)27)17-5-3-2-4-6-17/h2-6,15-16,18H,7-14H2,1H3
• InChIKey: RHPJYUNFIPQQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• Synonyms: 1-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.478193
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.013582543
• LogD (pH = 7.4): -0.0126527045
• Log P: -0.012640837
• Molar Refractivity: 108.3011 cm^3
• Polarizability: 40.611557 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.32
• LOG S: -3.56
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5