1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase ID: 537277
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2C(CN3CCCC3)CCCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCCCC1CN1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-18-9-6-7-16(13-18)19-14-20(23-22-19)21(26)25-12-3-2-8-17(25)15-24-10-4-5-11-24/h6-7,9,13-14,17H,2-5,8,10-12,15H2,1H3,(H,22,23)
• InChIKey: FYENGIJMNNULKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-2-(pyrrolidin-1-ylmethyl)piperidine
• Synonyms: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-(1-pyrrolidinylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42696658
• LogD (pH = 7.4): 1.216019
• Log P: 2.3010116
• Molar Refractivity: 107.0944 cm^3
• Polarizability: 41.931927 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.12
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5