1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 405932
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-14-12-22-18(23-14)13-24-9-6-20(7-10-24,19(25)26)27-16-4-5-17-15(11-16)3-2-8-21-17/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,22,23)(H,25,26)
• InChIKey: GEYBZFWMAIYRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9821968
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9074123
• LogD (pH = 7.4): -1.3631791
• Log P: -0.9030552
• Molar Refractivity: 99.5039 cm^3
• Polarizability: 39.985157 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.81
• LOG S: -3.25
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5