1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine

• ChemBase ID: 795275
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cn(nc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-17(11-21(2)20-14)13-22-9-5-7-16(12-22)19(23)15-6-4-8-18(10-15)24-3/h4,6,8,10-11,16H,5,7,9,12-13H2,1-3H3
• InChIKey: PQVUDMYXCPQPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• Synonyms: {1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349632
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.03514181
• LogD (pH = 7.4): 1.762992
• Log P: 2.2994587
• Molar Refractivity: 106.6038 cm^3
• Polarizability: 36.50616 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: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -2.4
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4