1-cyclobutanecarbonyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 700871
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(n(cnn1)CCC)C(NC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-3-9-23-12-19-21-16(23)13(2)20-17(24)14-7-10-22(11-8-14)18(25)15-5-4-6-15/h12-15H,3-11H2,1-2H3,(H,20,24)
• InChIKey: LBAGVIISBICPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5216492
• LogD (pH = 7.4): 0.5217592
• Log P: 0.52176136
• Molar Refractivity: 97.1341 cm^3
• Polarizability: 36.636288 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.25
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6