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

• ChemBase ID: 362923
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H34N4O/c1-17(2)19-8-6-18(7-9-19)16-26-14-11-20(12-15-26)27-21(10-13-24-27)25-22(28)23(3,4)5/h6-10,13,17,20H,11-12,14-16H2,1-5H3,(H,25,28)
• InChIKey: OGSLDMDHIMEOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.37846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5175442
• LogD (pH = 7.4): 3.2306232
• Log P: 4.523932
• Molar Refractivity: 127.0346 cm^3
• Polarizability: 44.356857 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: 4.19
• LOG S: -5.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5