N,5-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 625637
• Molecular Formular: C22H30FN3O2
• Molecular Mass: 387.4909032
• Monoisotopic Mass: 387.23220544
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)ncoc1CC
• Canonical SMILES: CCN(C(=O)c1ncoc1CC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H30FN3O2/c1-3-20-21(24-16-28-20)22(27)26(4-2)15-18-8-6-11-25(14-18)12-10-17-7-5-9-19(23)13-17/h5,7,9,13,16,18H,3-4,6,8,10-12,14-15H2,1-2H3
• InChIKey: MDMRPHKFCJRCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N,5-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-4-carboxamide
• Synonyms: N,5-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46445695
• LogD (pH = 7.4): 2.210652
• Log P: 3.3626714
• Molar Refractivity: 109.4438 cm^3
• Polarizability: 41.154053 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.32
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 8