N-methyl-N-{1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 395553
• Molecular Formular: C26H36N4O3
• Molecular Mass: 452.58904
• Monoisotopic Mass: 452.27874103
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)C)Cn1nccc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C)C
• InChI: InChI=1S/C26H36N4O3/c1-19(2)16-24(31)26(33)29-14-10-21(11-15-29)23(17-22-9-6-5-8-20(22)3)28(4)25(32)18-30-13-7-12-27-30/h5-9,12-13,19,21,23H,10-11,14-18H2,1-4H3
• InChIKey: YSWWHIBFODZYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-{1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(pyrazol-1-yl)acetamide
• Synonyms: N-methyl-N-[1-[1-(4-methyl-2-oxopentanoyl)-4-piperidinyl]-2-(2-methylphenyl)ethyl]-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5413537
• LogD (pH = 7.4): 3.5414646
• Log P: 3.541466
• Molar Refractivity: 140.4034 cm^3
• Polarizability: 49.722076 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.21
• LOG S: -4.08
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 8