ethyl 1-(5-methyl-1H-pyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 771536
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C22H29N3O3/c1-3-28-21(27)22(12-7-11-18-9-5-4-6-10-18)13-8-14-25(16-22)20(26)19-15-17(2)23-24-19/h4-6,9-10,15H,3,7-8,11-14,16H2,1-2H3,(H,23,24)
• InChIKey: QOMADPHUOPRLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.900659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9160712
• LogD (pH = 7.4): 3.9159443
• Log P: 3.9160783
• Molar Refractivity: 109.5395 cm^3
• Polarizability: 41.55859 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -5.28
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6