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

• ChemBase ID: 416108
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)CC2CCCC2)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CC1CCCC1)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C27H38N4O2/c1-21-8-3-6-11-24(21)19-25(29(2)27(33)20-31-15-7-14-28-31)23-12-16-30(17-13-23)26(32)18-22-9-4-5-10-22/h3,6-8,11,14-15,22-23,25H,4-5,9-10,12-13,16-20H2,1-2H3
• InChIKey: KCKULGGGLZCIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6775446
• LogD (pH = 7.4): 3.6776564
• Log P: 3.6776578
• Molar Refractivity: 142.4572 cm^3
• Polarizability: 50.76029 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -4.83
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8