1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase ID: 453496
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CCCN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CCCN1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-20-14-18-19-17(20)15-7-12-22(13-8-15)16(23)6-5-11-21-9-3-2-4-10-21/h14-15H,2-13H2,1H3
• InChIKey: WFFYIHNEBUQBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• Synonyms: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[4-(1-piperidinyl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1309874
• LogD (pH = 7.4): -1.7601668
• Log P: 0.22212365
• Molar Refractivity: 93.5893 cm^3
• Polarizability: 35.0867 Å^3
• Polar Surface Area: 54.26 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: 1.02
• LOG S: -2.4
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5