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

• ChemBase ID: 823860
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCC1)CCOc1ccccc1
• InChI: InChI=1S/C23H28N4O3/c28-22(13-17-30-20-8-2-1-3-9-20)25-21-10-14-24-27(21)19-11-15-26(16-12-19)23(29)18-6-4-5-7-18/h1-3,6,8-10,14,19H,4-5,7,11-13,15-17H2,(H,25,28)
• InChIKey: ZWBXYNOZLPSDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2549691
• LogD (pH = 7.4): 2.255044
• Log P: 2.2550452
• Molar Refractivity: 126.9386 cm^3
• Polarizability: 43.90479 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -6.49
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7