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

• ChemBase ID: 386583
• Molecular Formular: C23H32FN3O2
• Molecular Mass: 401.5174832
• Monoisotopic Mass: 401.2478555
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1onc(c1)C(C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H32FN3O2/c1-4-27(23(28)22-14-21(17(2)3)25-29-22)16-19-8-6-11-26(15-19)12-10-18-7-5-9-20(24)13-18/h5,7,9,13-14,17,19H,4,6,8,10-12,15-16H2,1-3H3
• InChIKey: GDHNZENQYKGEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1003213
• LogD (pH = 7.4): 2.8522685
• Log P: 3.9722848
• Molar Refractivity: 114.5451 cm^3
• Polarizability: 42.991493 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: 3.58
• LOG S: -4.48
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6