N-(1-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 576366
• Molecular Formular: C25H35N5O2
• Molecular Mass: 437.5777
• Monoisotopic Mass: 437.27907539
• SMILES: c1(n(ncc1)C1CCN(C2CCN(c3cc(ccc3)C)CC2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C25H35N5O2/c1-19-3-2-4-23(17-19)29-12-6-21(7-13-29)28-14-8-22(9-15-28)30-24(5-11-26-30)27-25(31)20-10-16-32-18-20/h2-5,11,17,20-22H,6-10,12-16,18H2,1H3,(H,27,31)
• InChIKey: FDZKRSYWILXDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• Synonyms: N-{1-[1'-(3-methylphenyl)-1,4'-bipiperidin-4-yl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.28
• LOG S: -5.9
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 139.5153 cm^3
• Polarizability: 48.410713 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.3843355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0601472
• LogD (pH = 7.4): 0.28933468
• Log P: 2.3186057