5-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one

• ChemBase ID: 865149
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(nc(nn1CCc1ccccc1)CC1CCN(CC1)C)c1c[nH]c(=O)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1ccc(=O)[nH]c1)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-26-12-9-18(10-13-26)15-20-24-22(19-7-8-21(28)23-16-19)27(25-20)14-11-17-5-3-2-4-6-17/h2-8,16,18H,9-15H2,1H3,(H,23,28)
• InChIKey: DLMPCQPOGJWWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2-phenylethyl)-1,2,4-triazol-3-yl}-1H-pyridin-2-one
• Synonyms: 5-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.143952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.103336915
• LogD (pH = 7.4): 1.5829647
• Log P: 3.112352
• Molar Refractivity: 124.2704 cm^3
• Polarizability: 42.26246 Å^3
• Polar Surface Area: 63.05 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: 2.22
• LOG S: -3.85
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6