N-{1-[1-(3-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase ID: 655319
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCc1ccccc1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c28-23(20-10-4-5-11-20)25-22-12-15-24-27(22)21-13-17-26(18-14-21)16-6-9-19-7-2-1-3-8-19/h1-3,7-8,12,15,20-21H,4-6,9-11,13-14,16-18H2,(H,25,28)
• InChIKey: KYCLPYHSGPDEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5818783
• LogD (pH = 7.4): 2.0549684
• Log P: 3.8815498
• Molar Refractivity: 125.0986 cm^3
• Polarizability: 43.62946 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -6.01
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7