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

• ChemBase ID: 639099
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC=CCC2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCC=CC1)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/h1-5,7-8,13,16,20-21H,6,9-12,14-15,17-18H2,(H,26,29)
• InChIKey: VKSLOFARSOBRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-{1-[1-(3-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): 3.0122209
• LogD (pH = 7.4): 3.0122955
• Log P: 3.0122967
• Molar Refractivity: 130.4417 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: 1.99
• LOG S: -6.48
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6