2-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrazine

• ChemBase ID: 823337
• Molecular Formular: C17H16F3N3O2
• Molecular Mass: 351.3230496
• Monoisotopic Mass: 351.11946143
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)12-2-1-3-14(10-12)25-13-4-8-23(9-5-13)16(24)15-11-21-6-7-22-15/h1-3,6-7,10-11,13H,4-5,8-9H2
• InChIKey: OKXCGYUBJMVEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrazine
• IUPAC Traditional name: 2-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrazine
• Synonyms: 2-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7518032
• LogD (pH = 7.4): 1.7518034
• Log P: 1.7518034
• Molar Refractivity: 84.2019 cm^3
• Polarizability: 31.29674 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -3.99
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3