1-benzyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 397923
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnn(c1)Cc1ccccc1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O/c1-28(26(31)23-16-27-30(18-23)17-20-8-3-2-4-9-20)24-12-7-13-29(19-24)25-14-21-10-5-6-11-22(21)15-25/h2-6,8-11,16,18,24-25H,7,12-15,17,19H2,1H3
• InChIKey: GEMIQXMTTZAHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylpyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0075276
• LogD (pH = 7.4): 2.7179394
• Log P: 4.0205703
• Molar Refractivity: 136.0235 cm^3
• Polarizability: 47.421967 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.98
• LOG S: -5.39
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5