4-{3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 358890
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CCC)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-2-6-16-14-26(24-23-16)13-15-7-5-10-25(12-15)21(28)18-11-20(27)22-19-9-4-3-8-17(18)19/h3-4,8-9,11,14-15H,2,5-7,10,12-13H2,1H3,(H,22,27)
• InChIKey: MUXCNRBYXOTRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{3-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-quinolin-2-one
• Synonyms: 4-({3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3641322
• LogD (pH = 7.4): 2.3641374
• Log P: 2.364138
• Molar Refractivity: 120.214 cm^3
• Polarizability: 40.496628 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.87
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5