N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase ID: 700797
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2=CCCCC2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CC1=CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c30-24(12-11-20-7-3-1-4-8-20)27-23-13-16-26-29(23)22-14-17-28(18-15-22)25(31)19-21-9-5-2-6-10-21/h1,3-4,7-9,13,16,22H,2,5-6,10-12,14-15,17-19H2,(H,27,30)
• InChIKey: APXPWSSVZBBPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC Traditional name: N-(2-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• Synonyms: N-{1-[1-(1-cyclohexen-1-ylacetyl)-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): 3.1571653
• LogD (pH = 7.4): 3.1572392
• Log P: 3.1572404
• Molar Refractivity: 134.7502 cm^3
• Polarizability: 46.902924 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -7.18
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7