2-methyl-1-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]azetidin-3-yl}piperidine

• ChemBase ID: 454928
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H23N5O/c1-14-5-2-3-8-23(14)17-10-21(11-17)18(24)15-6-4-7-16(9-15)22-12-19-20-13-22/h4,6-7,9,12-14,17H,2-3,5,8,10-11H2,1H3
• InChIKey: LUVJCFPSHKWXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 2-methyl-1-{1-[3-(1,2,4-triazol-4-yl)benzoyl]azetidin-3-yl}piperidine
• Synonyms: 2-methyl-1-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]azetidin-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1126502
• LogD (pH = 7.4): 0.6357116
• Log P: 1.2477789
• Molar Refractivity: 105.3755 cm^3
• Polarizability: 36.00718 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.33
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3