ethyl 2-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 551480
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)cn(nc1)c1ccccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-2-25-18(23)12-17-10-6-7-11-21(17)19(24)15-13-20-22(14-15)16-8-4-3-5-9-16/h3-5,8-9,13-14,17H,2,6-7,10-12H2,1H3
• InChIKey: WHQZHWMHUDTAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(1-phenylpyrazole-4-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4848826
• LogD (pH = 7.4): 2.4848878
• Log P: 2.484888
• Molar Refractivity: 95.4054 cm^3
• Polarizability: 36.854828 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.52
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6