N-[4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide

• ChemBase ID: 447807
• Molecular Formular: C30H32FN5O
• Molecular Mass: 497.6063832
• Monoisotopic Mass: 497.25908889
• SMILES: n1(ncc(c1)CNC1CCN(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C30H32FN5O/c31-26-8-4-7-24(17-26)18-30(37)34-28-9-11-29(12-10-28)35-15-13-27(14-16-35)32-19-25-20-33-36(22-25)21-23-5-2-1-3-6-23/h1-12,17,20,22,27,32H,13-16,18-19,21H2,(H,34,37)
• InChIKey: JQGGVRRNTWXDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide
• IUPAC Traditional name: N-[4-(4-{[(1-benzylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide
• Synonyms: N-[4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]-2-(3-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7068832
• LogD (pH = 7.4): 3.0560768
• Log P: 4.816606
• Molar Refractivity: 158.5729 cm^3
• Polarizability: 55.19004 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.27
• LOG S: -7.78
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9