3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-8-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 576449
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c[nH]c2c(c1=O)cccc2C)CC1CC1
• InChI: InChI=1S/C21H26N2O3/c1-14-4-2-5-16-18(14)22-11-17(19(16)25)20(26)23-9-3-8-21(12-23,13-24)10-15-6-7-15/h2,4-5,11,15,24H,3,6-10,12-13H2,1H3,(H,22,25)
• InChIKey: RZCRPLRXBKFVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-8-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-8-methyl-1H-quinolin-4-one
• Synonyms: 3-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]carbonyl}-8-methylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0278425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.71475
• LogD (pH = 7.4): 2.6291666
• Log P: 2.7160032
• Molar Refractivity: 102.4846 cm^3
• Polarizability: 38.464443 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -4.59
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4