N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase ID: 662918
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCC(c1ccc(o1)C)C)CCCc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-21(25-12-11-22(2)33-25)14-18-30-19-15-24(16-20-30)31-26(13-17-28-31)29-27(32)10-6-9-23-7-4-3-5-8-23/h3-5,7-8,11-13,17,21,24H,6,9-10,14-16,18-20H2,1-2H3,(H,29,32)
• InChIKey: JZSGIQZGRJVATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.245766
• LogD (pH = 7.4): 2.8743892
• Log P: 4.404967
• Molar Refractivity: 144.5875 cm^3
• Polarizability: 50.735855 Å^3
• Polar Surface Area: 63.3 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: 4.77
• LOG S: -7.7
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 10