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

• ChemBase ID: 340587
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)CCCc2ccccc2)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCCc1ccccc1)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C30H38N4O2/c1-24-10-6-7-14-27(24)22-28(32(2)30(36)23-34-19-9-18-31-34)26-16-20-33(21-17-26)29(35)15-8-13-25-11-4-3-5-12-25/h3-7,9-12,14,18-19,26,28H,8,13,15-17,20-23H2,1-2H3
• InChIKey: XULVYKLIFPTKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.543487
• LogD (pH = 7.4): 4.5435987
• Log P: 4.5436
• Molar Refractivity: 155.2048 cm^3
• Polarizability: 55.567318 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.87
• LOG S: -5.56
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 10