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

• ChemBase ID: 687280
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CN2CCC(C(c3n(ccn3)C)O)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C22H30N4O2/c1-16-5-6-19-18(14-16)4-3-10-26(19)20(27)15-25-11-7-17(8-12-25)21(28)22-23-9-13-24(22)2/h5-6,9,13-14,17,21,28H,3-4,7-8,10-12,15H2,1-2H3
• InChIKey: VISDMVGXAAVBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.012930589
• LogD (pH = 7.4): 1.6826491
• Log P: 1.8578615
• Molar Refractivity: 110.4964 cm^3
• Polarizability: 42.397263 Å^3
• Polar Surface Area: 61.6 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: 1.9
• LOG S: -3.61
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4