1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase ID: 544074
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-12-19(22(2)21-15)20(24)23-11-5-7-17(14-23)10-9-16-6-4-8-18(13-16)25-3/h4,6,8,12-13,17H,5,7,9-11,14H2,1-3H3
• InChIKey: WKHCPQMOHYTYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-(2,5-dimethylpyrazole-3-carbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• Synonyms: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8309581
• LogD (pH = 7.4): 2.831077
• Log P: 2.8310785
• Molar Refractivity: 110.676 cm^3
• Polarizability: 37.69545 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -5.17
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4