ethyl 2-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 765325
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C16H25N3O3/c1-4-13-11(3)15(18-17-13)16(21)19-9-7-6-8-12(19)10-14(20)22-5-2/h12H,4-10H2,1-3H3,(H,17,18)
• InChIKey: OLVYJSLXXZDFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9684689
• LogD (pH = 7.4): 1.9685591
• Log P: 1.968582
• Molar Refractivity: 84.8682 cm^3
• Polarizability: 31.992556 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.45
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6