N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 542875
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1c(cco1)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C23H25N3O2/c27-23(21-10-8-20(9-11-21)19-6-2-1-3-7-19)24-15-18-5-4-13-26(16-18)17-22-12-14-28-25-22/h1-3,6-12,14,18H,4-5,13,15-17H2,(H,24,27)
• InChIKey: IKJQPIOLGVECSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-{[1-(3-isoxazolylmethyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7629498
• LogD (pH = 7.4): 3.2087064
• Log P: 3.3942416
• Molar Refractivity: 110.872 cm^3
• Polarizability: 43.388134 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.64
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6