1-[3-(1H-imidazol-1-yl)propanoyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 505506
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)CCn2cncc2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)CCn1cncc1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-15-3-2-4-16(13-15)26-19(18(24)25)6-10-22(11-7-19)17(23)5-9-21-12-8-20-14-21/h2-4,8,12-14H,5-7,9-11H2,1H3,(H,24,25)
• InChIKey: NTXYFCVIKDGHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propanoyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propanoyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(1H-imidazol-1-yl)propanoyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7276409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47144067
• LogD (pH = 7.4): -0.2166995
• Log P: 0.49622148
• Molar Refractivity: 95.4589 cm^3
• Polarizability: 36.781036 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.27
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6