4-(4-chlorophenoxy)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 705116
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N(C(c1nocc1)C)C
• Canonical SMILES: CC(N(C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)C)c1ccon1
• InChI: InChI=1S/C18H22ClN3O3/c1-13(16-7-12-24-21-16)22(2)17(23)18(8-10-20-11-9-18)25-15-5-3-14(19)4-6-15/h3-7,12-13,20H,8-11H2,1-2H3
• InChIKey: KAAXHDBHUIRTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-chlorophenoxy)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 4-(4-chlorophenoxy)-N-(1-isoxazol-3-ylethyl)-N-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0379866
• LogD (pH = 7.4): -0.027213814
• Log P: 2.149172
• Molar Refractivity: 95.2487 cm^3
• Polarizability: 37.05777 Å^3
• Polar Surface Area: 67.6 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: 1.61
• LOG S: -3.23
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5