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

• ChemBase ID: 864727
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H24N4O2/c1-15-4-2-5-17(12-15)24-16-7-10-21(11-8-16)18(23)6-3-9-22-14-19-13-20-22/h2,4-5,12-14,16H,3,6-11H2,1H3
• InChIKey: SNSUXPZXLCWGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5240403
• LogD (pH = 7.4): 1.5242825
• Log P: 1.5242856
• Molar Refractivity: 104.3155 cm^3
• Polarizability: 35.34952 Å^3
• Polar Surface Area: 60.25 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: 1.82
• LOG S: -3.15
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6