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

• ChemBase ID: 860565
• Molecular Formular: C26H31N5O
• Molecular Mass: 429.55724
• Monoisotopic Mass: 429.25286064
• SMILES: n1(ncc(c1)CNC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C26H31N5O/c32-26(22-9-10-22)29-24-7-4-8-25(15-24)30-13-11-23(12-14-30)27-16-21-17-28-31(19-21)18-20-5-2-1-3-6-20/h1-8,15,17,19,22-23,27H,9-14,16,18H2,(H,29,32)
• InChIKey: OODUHQMYVKBURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5127639
• LogD (pH = 7.4): 1.8588743
• Log P: 3.6193607
• Molar Refractivity: 141.0338 cm^3
• Polarizability: 48.911366 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -6.3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8