ethyl 4-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 334998
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C21H27N3O4/c1-4-28-21(26)19-16(11-22-23-19)13-24-9-5-6-15(12-24)20(25)18-8-7-17(27-3)10-14(18)2/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,22,23)
• InChIKey: MIJKGAMPNGSFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[3-(4-methoxy-2-methylbenzoyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9659972
• LogD (pH = 7.4): 3.0379612
• Log P: 3.103969
• Molar Refractivity: 108.2394 cm^3
• Polarizability: 41.039574 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.86
• LOG S: -3.11
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5