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

• ChemBase ID: 618090
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C23H34N4O/c1-16-13-18(3)19(14-17(16)2)15-26-11-8-20(9-12-26)27-21(7-10-24-27)25-22(28)23(4,5)6/h7,10,13-14,20H,8-9,11-12,15H2,1-6H3,(H,25,28)
• InChIKey: ANSUOHFUCUCIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.37847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6050383
• LogD (pH = 7.4): 3.185823
• Log P: 4.819187
• Molar Refractivity: 127.9674 cm^3
• Polarizability: 44.20125 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -5.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5