N-(4-butylphenyl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase ID: 327861
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H25N5O/c1-2-3-4-15-5-7-16(8-6-15)21-18(24)22-11-9-17(10-12-22)23-13-19-20-14-23/h5-8,13-14,17H,2-4,9-12H2,1H3,(H,21,24)
• InChIKey: MJSHELDVXRNHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-butylphenyl)-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• Synonyms: N-(4-butylphenyl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1262653
• LogD (pH = 7.4): 2.1265235
• Log P: 2.126527
• Molar Refractivity: 97.824 cm^3
• Polarizability: 35.798065 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.61
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5