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

• ChemBase ID: 330953
• Molecular Formular: C28H34N4O2
• Molecular Mass: 458.59516
• Monoisotopic Mass: 458.26817635
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2ccc(cc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C28H34N4O2/c1-21-9-11-24(12-10-21)28(34)31-17-13-23(14-18-31)26(19-25-8-5-4-7-22(25)2)30(3)27(33)20-32-16-6-15-29-32/h4-12,15-16,23,26H,13-14,17-20H2,1-3H3
• InChIKey: SIXPSRWPOHJBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.187606
• LogD (pH = 7.4): 4.187717
• Log P: 4.1877184
• Molar Refractivity: 146.9926 cm^3
• Polarizability: 51.582104 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -5.5
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7