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

• ChemBase ID: 594154
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)C(Oc2ccccc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C(Oc1ccccc1)C)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C29H36N4O3/c1-22-10-7-8-11-25(22)20-27(31(3)28(34)21-33-17-9-16-30-33)24-14-18-32(19-15-24)29(35)23(2)36-26-12-5-4-6-13-26/h4-13,16-17,23-24,27H,14-15,18-21H2,1-3H3
• InChIKey: QZACCVZZNBMXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.292574
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9056783
• LogD (pH = 7.4): 3.9057891
• Log P: 3.9057906
• Molar Refractivity: 151.7369 cm^3
• Polarizability: 54.394085 Å^3
• Polar Surface Area: 67.67 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: 3.89
• LOG S: -4.31
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 9