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

• ChemBase ID: 524353
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H30N4O2/c1-17(28)20-8-4-5-18(15-20)16-26-13-10-21(11-14-26)27-22(9-12-24-27)25-23(29)19-6-2-3-7-19/h4-5,8-9,12,15,19,21H,2-3,6-7,10-11,13-14,16H2,1H3,(H,25,29)
• InChIKey: RVHKTULDAUQISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67123437
• LogD (pH = 7.4): 2.3261673
• Log P: 2.7059677
• Molar Refractivity: 126.1454 cm^3
• Polarizability: 43.746983 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -5.17
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6