N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase ID: 660596
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-29-19-9-5-4-8-18(19)21(27)24-20-10-13-23-26(20)17-11-14-25(15-12-17)22(28)16-6-2-3-7-16/h4-6,8-10,13,17H,2-3,7,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: ARTQLAPHAAKVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1975605
• LogD (pH = 7.4): 2.1976306
• Log P: 2.197632
• Molar Refractivity: 123.4108 cm^3
• Polarizability: 42.042088 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -5.84
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4