6-oxo-1-(3-phenylpropyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 460985
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-2-12-26-16-23-24-19(26)14-22-21(28)18-10-11-20(27)25(15-18)13-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H,22,28)
• InChIKey: VOFGGCXNVNFHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(3-phenylpropyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-(3-phenylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(3-phenylpropyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.362704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1633295
• LogD (pH = 7.4): 1.1634462
• Log P: 1.1634481
• Molar Refractivity: 109.8089 cm^3
• Polarizability: 41.410362 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -3.52
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7