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

• ChemBase ID: 543049
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)Cc1ccccn1
• InChI: InChI=1S/C16H21N5O/c1-20-12-18-19-15(20)10-13-5-8-21(9-6-13)16(22)11-14-4-2-3-7-17-14/h2-4,7,12-13H,5-6,8-11H2,1H3
• InChIKey: IBZCLNWSIBJBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11752721
• LogD (pH = 7.4): 0.14533788
• Log P: 0.1457043
• Molar Refractivity: 85.332 cm^3
• Polarizability: 31.861748 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.56
• LOG S: -0.56
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4