3-(1H-imidazol-1-ylmethyl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 490724
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H23N5O2/c1-27-17-6-2-5-16(10-17)19-18(11-22-23-19)20(26)25-8-3-4-15(13-25)12-24-9-7-21-14-24/h2,5-7,9-11,14-15H,3-4,8,12-13H2,1H3,(H,22,23)
• InChIKey: QADJDEJCYUEKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3354565
• LogD (pH = 7.4): 1.7994353
• Log P: 1.8680726
• Molar Refractivity: 103.9363 cm^3
• Polarizability: 40.169525 Å^3
• Polar Surface Area: 76.04 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: 0.62
• LOG S: -2.39
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5