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

• ChemBase ID: 830922
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)[C@@H](NC(=O)C)CC(C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-13(2)10-16-12-24(22-21-16)17-6-8-23(9-7-17)19(26)18(11-14(3)4)20-15(5)25/h12-14,17-18H,6-11H2,1-5H3,(H,20,25)/t18-/m0/s1
• InChIKey: GMQVTENKAZNREP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-4-methyl-1-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-1-oxopentan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-4-methyl-1-{4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-1-oxopentan-2-yl]acetamide
• Synonyms: N-((1S)-1-{[4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-3-methylbutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5550109
• LogD (pH = 7.4): 1.5550131
• Log P: 1.5550154
• Molar Refractivity: 112.3797 cm^3
• Polarizability: 39.19431 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.99
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7