3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase ID: 399298
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H22N4O3/c1-27-15-4-5-18-16(9-15)19(25)17(10-22-18)20(26)24-7-2-3-14(12-24)11-23-8-6-21-13-23/h4-6,8-10,13-14H,2-3,7,11-12H2,1H3,(H,22,25)
• InChIKey: MYTWLQRVZNBPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1H-quinolin-4-one
• Synonyms: 3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-6-methoxy-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.823398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9023893
• LogD (pH = 7.4): 1.2267603
• Log P: 1.2301881
• Molar Refractivity: 103.2635 cm^3
• Polarizability: 38.38293 Å^3
• Polar Surface Area: 76.46 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: 2.1
• LOG S: -3.67
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 4