1-(1H-imidazol-2-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 677382
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ncc[nH]1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H20N4O3/c24-18(25)19(5-10-23(11-6-19)13-17-21-8-9-22-17)26-15-3-4-16-14(12-15)2-1-7-20-16/h1-4,7-9,12H,5-6,10-11,13H2,(H,21,22)(H,24,25)
• InChIKey: ALFLSNIUFJBZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.023478
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5680445
• LogD (pH = 7.4): -1.1116579
• Log P: -0.56907886
• Molar Refractivity: 94.9124 cm^3
• Polarizability: 38.21995 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: -1.08
• LOG S: -2.92
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5