3-(benzyloxy)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 640135
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1([nH]c(nn1)CCC)NC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-2-7-16-19-17(22-21-16)20-18(24)23-11-6-10-15(12-23)25-13-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H2,19,20,21,22,24)
• InChIKey: IOOUOZQTOGEOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(benzyloxy)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: 3-(benzyloxy)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.668271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3407483
• LogD (pH = 7.4): 2.3210187
• Log P: 2.3413224
• Molar Refractivity: 98.5713 cm^3
• Polarizability: 36.507664 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.25
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6