N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase ID: 530988
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(C2CNCCC2)ccc1)C)c1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C22H24N4O2/c1-26(15-20-13-21(25-28-20)16-7-10-23-11-8-16)22(27)18-5-2-4-17(12-18)19-6-3-9-24-14-19/h2,4-5,7-8,10-13,19,24H,3,6,9,14-15H2,1H3
• InChIKey: FGNFZCWNEXBRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC Traditional name: N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• Synonyms: N-methyl-3-piperidin-3-yl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9421697
• LogD (pH = 7.4): -0.19399025
• Log P: 2.2786798
• Molar Refractivity: 108.8132 cm^3
• Polarizability: 42.404144 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -2.47
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5