1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 690043
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-25-19-8-6-16(7-9-19)20-17(13-21-22-20)14-23-10-4-5-18(15-23)24-11-2-3-12-24/h6-9,13,18H,2-5,10-12,14-15H2,1H3,(H,21,22)
• InChIKey: NQPVNAUGYJVBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8553418
• LogD (pH = 7.4): 0.34568232
• Log P: 2.9842374
• Molar Refractivity: 102.2868 cm^3
• Polarizability: 40.647938 Å^3
• Polar Surface Area: 44.39 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: 3.13
• LOG S: -1.84
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4