2-methyl-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyridine

• ChemBase ID: 546446
• Molecular Formular: C19H19F3N2O2
• Molecular Mass: 364.3615696
• Monoisotopic Mass: 364.13986252
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-13-4-2-7-17(23-13)18(25)24-10-8-15(9-11-24)26-16-6-3-5-14(12-16)19(20,21)22/h2-7,12,15H,8-11H2,1H3
• InChIKey: ADLLIWFBQCJNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-methyl-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyridine
• Synonyms: 2-methyl-6-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.100758
• LogD (pH = 7.4): 3.1008449
• Log P: 3.100846
• Molar Refractivity: 90.9503 cm^3
• Polarizability: 33.863586 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.64
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4