N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 772570
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-21-17(23-22-14)12-20-19(26)16-9-10-18(25)24(13-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,20,26)(H,21,22,23)
• InChIKey: HMHBSUSHPCDBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4345272
• LogD (pH = 7.4): 1.4255362
• Log P: 1.4349844
• Molar Refractivity: 99.9545 cm^3
• Polarizability: 37.72699 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.33
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7