2,2-dimethyl-N-(1-{1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 506329
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: c1(n(ncc1)C1CCN(C(Cc2ccc(cc2)C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)CC(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C23H34N4O/c1-17-6-8-19(9-7-17)16-18(2)26-14-11-20(12-15-26)27-21(10-13-24-27)25-22(28)23(3,4)5/h6-10,13,18,20H,11-12,14-16H2,1-5H3,(H,25,28)
• InChIKey: BNUXRVLDNNQROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(1-{1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(2-{1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)propanamide
• Synonyms: 2,2-dimethyl-N-(1-{1-[1-methyl-2-(4-methylphenyl)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.179093
• LogD (pH = 7.4): 2.6202576
• Log P: 4.4975805
• Molar Refractivity: 127.0588 cm^3
• Polarizability: 44.282578 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: 3.88
• LOG S: -5.17
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6