1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-3-carboxylic acid

• ChemBase ID: 492679
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H19N3O3/c21-16(19-8-2-6-15(12-19)17(22)23)14-5-1-4-13(10-14)11-20-9-3-7-18-20/h1,3-5,7,9-10,15H,2,6,8,11-12H2,(H,22,23)
• InChIKey: AHIRBCCRSAWPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-3-carboxylic acid
• Synonyms: 1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0598516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19695102
• LogD (pH = 7.4): -1.4733053
• Log P: 1.6525896
• Molar Refractivity: 96.6737 cm^3
• Polarizability: 32.18356 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -2.82
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4