1-[4-(1H-imidazol-1-yl)butanoyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 438494
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C1(C(=O)O)(CCN(C(=O)CCCn2cncc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCCn1cncc1
• InChI: InChI=1S/C19H23N3O4/c23-17(7-4-11-21-14-10-20-15-21)22-12-8-19(9-13-22,18(24)25)26-16-5-2-1-3-6-16/h1-3,5-6,10,14-15H,4,7-9,11-13H2,(H,24,25)
• InChIKey: KOPGWSSJYRROBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-1-yl)butanoyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(imidazol-1-yl)butanoyl]-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[4-(1H-imidazol-1-yl)butanoyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7267623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24681734
• LogD (pH = 7.4): -0.4387011
• Log P: 0.27146566
• Molar Refractivity: 95.1727 cm^3
• Polarizability: 36.855816 Å^3
• Polar Surface Area: 84.66 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: 1.48
• LOG S: -3.07
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7