N-{1-[1-(2-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase ID: 555133
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(n(ncc1)C1CCN(CC(c2ccccc2)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-18(19-7-3-2-4-8-19)17-26-15-12-21(13-16-26)27-22(11-14-24-27)25-23(28)20-9-5-6-10-20/h2-4,7-8,11,14,18,20-21H,5-6,9-10,12-13,15-17H2,1H3,(H,25,28)
• InChIKey: MBELHNVTEVEZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC Traditional name: N-{2-[1-(2-phenylpropyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• Synonyms: N-{1-[1-(2-phenylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47285277
• LogD (pH = 7.4): 1.8941689
• Log P: 3.801954
• Molar Refractivity: 124.9692 cm^3
• Polarizability: 43.627842 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -5.75
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6