3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 594567
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H26N4O2/c1-14-3-4-18-16(11-14)12-17(21(27)23-18)13-25-8-5-15(6-9-25)19(26)20-22-7-10-24(20)2/h3-4,7,10-12,15,19,26H,5-6,8-9,13H2,1-2H3,(H,23,27)
• InChIKey: XZVVWEDOPJMDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}methyl)-6-methyl-1H-quinolin-2-one
• Synonyms: 3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.219162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1618143
• LogD (pH = 7.4): 0.8637449
• Log P: 1.8275518
• Molar Refractivity: 108.2577 cm^3
• Polarizability: 40.388435 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.55
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4