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

• ChemBase ID: 781836
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)N2C(COC)CCCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O3/c1-23-12-14-7-3-4-9-21(14)18(22)17-11-16(19-20-17)13-6-5-8-15(10-13)24-2/h5-6,8,10-11,14H,3-4,7,9,12H2,1-2H3,(H,19,20)
• InChIKey: ITMILKDKBQMDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.325936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2339056
• LogD (pH = 7.4): 2.228991
• Log P: 2.2339854
• Molar Refractivity: 92.5778 cm^3
• Polarizability: 36.294735 Å^3
• Polar Surface Area: 67.45 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: 0.61
• LOG S: -2.12
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5