N-methyl-N-[2-(2-methylphenyl)-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]cyclobutanecarboxamide

• ChemBase ID: 863165
• Molecular Formular: C30H36N4O2
• Molecular Mass: 484.63244
• Monoisotopic Mass: 484.28382641
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CCC3)C)Cc3c(C)cccc3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1)Cc1ccccc1C)C)C1CCC1
• InChI: InChI=1S/C30H36N4O2/c1-22-9-6-7-10-25(22)19-28(32(2)29(35)24-11-8-12-24)23-15-17-33(18-16-23)30(36)26-20-31-34(21-26)27-13-4-3-5-14-27/h3-7,9-10,13-14,20-21,23-24,28H,8,11-12,15-19H2,1-2H3
• InChIKey: KDUQCHKOEZGNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(2-methylphenyl)-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-methyl-N-[2-(2-methylphenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]cyclobutanecarboxamide
• Synonyms: N-methyl-N-(2-(2-methylphenyl)-1-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}ethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8820395
• LogD (pH = 7.4): 4.8820457
• Log P: 4.8820457
• Molar Refractivity: 143.911 cm^3
• Polarizability: 55.30302 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: 4.1
• LOG S: -6.51
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7