N-[1-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase ID: 391687
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OC2CCCC2)cc1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C26H31N5O2/c32-26(21-4-3-14-27-18-21)29-25-11-15-28-31(25)22-12-16-30(17-13-22)19-20-7-9-24(10-8-20)33-23-5-1-2-6-23/h3-4,7-11,14-15,18,22-23H,1-2,5-6,12-13,16-17,19H2,(H,29,32)
• InChIKey: KAPSBUHDXWHIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• Synonyms: N-(1-{1-[4-(cyclopentyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5505645
• LogD (pH = 7.4): 2.3230472
• Log P: 3.3129191
• Molar Refractivity: 140.5314 cm^3
• Polarizability: 49.362293 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.39
• LOG S: -5.77
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7