ethyl 3-benzyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylate

• ChemBase ID: 459634
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: C1(C(=O)OCC)(CN(Cc2[nH]nc(c2)C)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-25-19(24)20(13-17-8-5-4-6-9-17)10-7-11-23(15-20)14-18-12-16(2)21-22-18/h4-6,8-9,12H,3,7,10-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: MWQQNIOFPZEPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6203771
• LogD (pH = 7.4): 2.3896205
• Log P: 3.1363049
• Molar Refractivity: 99.6997 cm^3
• Polarizability: 38.467205 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -3.35
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5