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

• ChemBase ID: 789458
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: n1c(cc(o1)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C(C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C22H29N3O5/c1-15(2)20-12-19(30-24-20)13-23-22(27)16-4-6-17(7-5-16)29-18-8-10-25(11-9-18)21(26)14-28-3/h4-7,12,15,18H,8-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: MKRNOXMGNLOVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(3-isopropyl-5-isoxazolyl)methyl]-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.712125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3533791
• LogD (pH = 7.4): 1.3533818
• Log P: 1.3533818
• Molar Refractivity: 112.397 cm^3
• Polarizability: 42.656487 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -4.34
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 6