N-{1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 866253
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCCC2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-23(12-11-19-7-3-1-4-8-19)26-22-13-16-25-28(22)21-14-17-27(18-15-21)24(30)20-9-5-2-6-10-20/h1,3-4,7-9,13,16,21H,2,5-6,10-12,14-15,17-18H2,(H,26,29)
• InChIKey: FSJQLMQGOHJROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-{1-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2245293
• LogD (pH = 7.4): 3.2246048
• Log P: 3.224606
• Molar Refractivity: 130.201 cm^3
• Polarizability: 45.06104 Å^3
• Polar Surface Area: 67.23 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: 3.29
• LOG S: -7.36
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6