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

• ChemBase ID: 383605
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C27H32N4O2/c32-27(22-8-2-1-3-9-22)29-26-13-16-28-31(26)23-14-17-30(18-15-23)20-21-7-6-12-25(19-21)33-24-10-4-5-11-24/h1-3,6-9,12-13,16,19,23-24H,4-5,10-11,14-15,17-18,20H2,(H,29,32)
• InChIKey: NCERUOKATNUVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7808018
• LogD (pH = 7.4): 3.5502443
• Log P: 4.5305915
• Molar Refractivity: 142.6883 cm^3
• Polarizability: 50.264492 Å^3
• Polar Surface Area: 59.39 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: 4.41
• LOG S: -6.49
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7