1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase ID: 314436
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-24-21(18-9-3-2-4-10-18)17-20(23-24)22(27)26-15-6-5-11-19(26)12-16-25-13-7-8-14-25/h2-4,9-10,17,19H,5-8,11-16H2,1H3
• InChIKey: VBFOEMOORBMLGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(1-methyl-5-phenylpyrazole-3-carbonyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• Synonyms: 1-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2823303
• LogD (pH = 7.4): 1.1389884
• Log P: 3.04671
• Molar Refractivity: 120.7126 cm^3
• Polarizability: 43.0318 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -3.49
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5