N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 636169
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(Cc3[nH]nc(c3)C)CC2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H25N5O2/c1-16-14-20(28-27-16)15-29-12-10-17(11-13-29)23(30)25-19-8-6-18(7-9-19)24-26-21-4-2-3-5-22(21)31-24/h2-9,14,17H,10-13,15H2,1H3,(H,25,30)(H,27,28)
• InChIKey: KALHPDXRZHVGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.419201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9868809
• LogD (pH = 7.4): 2.6865637
• Log P: 3.1490002
• Molar Refractivity: 131.183 cm^3
• Polarizability: 47.161343 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.91
• LOG S: -5.44
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5