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

• ChemBase ID: 728380
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)C(COc1ccccc1)C)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(COc1ccccc1)C)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-22(21-33-25-12-6-3-7-13-25)30-19-16-24(17-20-30)31-26(15-18-28-31)29-27(32)14-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,15,18,22,24H,8,11,14,16-17,19-21H2,1H3,(H,29,32)
• InChIKey: SRNJGFPPQOPKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5372028
• LogD (pH = 7.4): 3.252043
• Log P: 4.5390153
• Molar Refractivity: 143.4237 cm^3
• Polarizability: 51.026855 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.54
• LOG S: -6.84
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10