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

• ChemBase ID: 534687
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)13-22(28)24-21-7-10-23-26(21)20-8-11-25(12-9-20)15-18-5-4-6-19(14-18)17(3)27/h4-7,10,14,16,20H,8-9,11-13,15H2,1-3H3,(H,24,28)
• InChIKey: BJEGJNWSSPCNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.434342
• LogD (pH = 7.4): 2.0893075
• Log P: 2.4691577
• Molar Refractivity: 123.3207 cm^3
• Polarizability: 42.63395 Å^3
• Polar Surface Area: 67.23 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: 2.42
• LOG S: -5.01
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6