3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase ID: 816344
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-27-13-3-10-20(19(25)26)9-2-12-23(14-20)18(24)16-6-4-15(5-7-16)17-8-11-21-22-17/h4-8,11H,2-3,9-10,12-14H2,1H3,(H,21,22)(H,25,26)
• InChIKey: RQCGXJLULRPNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.324096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2844969
• LogD (pH = 7.4): -0.45812294
• Log P: 2.4891155
• Molar Refractivity: 101.9922 cm^3
• Polarizability: 39.810436 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -2.57
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 7