2-(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase ID: 760874
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1cn(cc1)CC1CCN(Cc2ccc(OC(C(=O)O)C)cc2)CC1
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)CN1CCC(CC1)Cn1cncc1)C
• InChI: InChI=1S/C19H25N3O3/c1-15(19(23)24)25-18-4-2-16(3-5-18)12-21-9-6-17(7-10-21)13-22-11-8-20-14-22/h2-5,8,11,14-15,17H,6-7,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: YYJOCGSLVWIGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)propanoic acid
• Synonyms: 2-(4-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2502804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98136413
• LogD (pH = 7.4): -0.37258795
• Log P: -0.37573332
• Molar Refractivity: 95.8329 cm^3
• Polarizability: 37.057182 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -5.11
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7