4-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 581408
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)C3CC3)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C22H25N5O2/c1-14-2-5-19-17(10-14)18(11-21(28)23-19)22(29)26-8-6-15(7-9-26)12-27-13-20(24-25-27)16-3-4-16/h2,5,10-11,13,15-16H,3-4,6-9,12H2,1H3,(H,23,28)
• InChIKey: GBAFLQQQNQWFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-6-methyl-1H-quinolin-2-one
• Synonyms: 4-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4706895
• LogD (pH = 7.4): 2.470694
• Log P: 2.4706943
• Molar Refractivity: 123.5253 cm^3
• Polarizability: 41.455814 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.86
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4