N-{1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 357050
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2oc3c(c2)cccc3)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc2c(o1)cccc2)CCCc1ccccc1
• InChI: InChI=1S/C27H30N4O2/c32-27(12-6-9-21-7-2-1-3-8-21)29-26-13-16-28-31(26)23-14-17-30(18-15-23)20-24-19-22-10-4-5-11-25(22)33-24/h1-5,7-8,10-11,13,16,19,23H,6,9,12,14-15,17-18,20H2,(H,29,32)
• InChIKey: LXKVUDILTUMATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: N-{1-[1-(1-benzofuran-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3177154
• LogD (pH = 7.4): 3.0457063
• Log P: 4.281988
• Molar Refractivity: 141.7839 cm^3
• Polarizability: 51.05483 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.57
• LOG S: -7.03
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 8