1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 489412
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(N=C(CC1)C)CC(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CN1CCC(=N1)C
• InChI: InChI=1S/C18H23N3O4/c1-14-7-10-21(19-14)13-16(22)20-11-8-18(9-12-20,17(23)24)25-15-5-3-2-4-6-15/h2-6H,7-13H2,1H3,(H,23,24)
• InChIKey: OSWJHAREYMNPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7383425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4934695
• LogD (pH = 7.4): -2.9395292
• Log P: -0.13403429
• Molar Refractivity: 91.2944 cm^3
• Polarizability: 35.559174 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.12
• LOG S: -2.93
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 5