3-{[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 592424
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c23-18(17-15-4-1-5-16(15)20-21-17)22-9-6-14(7-10-22)24-12-13-3-2-8-19-11-13/h2-3,8,11,14H,1,4-7,9-10,12H2,(H,20,21)
• InChIKey: VSZKFTJHIITGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1408855
• LogD (pH = 7.4): 1.200213
• Log P: 1.2010386
• Molar Refractivity: 92.0891 cm^3
• Polarizability: 34.33831 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -1.75
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4