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

• ChemBase ID: 726591
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H25N3O2/c1-3-22-13-15(11-20-22)12-21-9-5-7-17(14-21)19(23)16-6-4-8-18(10-16)24-2/h4,6,8,10-11,13,17H,3,5,7,9,12,14H2,1-2H3
• InChIKey: ZJUSJKNBKOZNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349634
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5044296
• LogD (pH = 7.4): 2.1536982
• Log P: 2.5248964
• Molar Refractivity: 106.7609 cm^3
• Polarizability: 36.586517 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -2.49
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4