N-[(2S)-4-methyl-1-oxo-1-{4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pentan-2-yl]acetamide

• ChemBase ID: 558467
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C19H33N5O2/c1-5-6-17-13-24(22-21-17)12-16-7-9-23(10-8-16)19(26)18(11-14(2)3)20-15(4)25/h13-14,16,18H,5-12H2,1-4H3,(H,20,25)/t18-/m0/s1
• InChIKey: KXWIRBWRKXJXLD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-4-methyl-1-oxo-1-{4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pentan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-4-methyl-1-oxo-1-{4-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pentan-2-yl]acetamide
• Synonyms: N-[(1S)-3-methyl-1-({4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)butyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.718739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7285923
• LogD (pH = 7.4): 1.7285951
• Log P: 1.728597
• Molar Refractivity: 112.6491 cm^3
• Polarizability: 39.116287 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.18
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8