4-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 699009
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C1(C(=O)N2CCC(Cn3cncc3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H24N4O3/c1-27-15-2-3-18-16(10-15)17(11-19(25)22-18)20(26)24-7-4-14(5-8-24)12-23-9-6-21-13-23/h2-3,6,9-10,13-14,17H,4-5,7-8,11-12H2,1H3,(H,22,25)
• InChIKey: KAYDURDTBAJDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-6-methoxy-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06516266
• LogD (pH = 7.4): 0.52936757
• Log P: 0.5977909
• Molar Refractivity: 102.6951 cm^3
• Polarizability: 38.55563 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: 0.78
• LOG S: -2.55
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4