1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase ID: 864976
• Molecular Formular: C18H19F3N2O2
• Molecular Mass: 352.3508696
• Monoisotopic Mass: 352.13986252
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-22-9-3-6-16(22)17(24)23-10-7-14(8-11-23)25-15-5-2-4-13(12-15)18(19,20)21/h2-6,9,12,14H,7-8,10-11H2,1H3
• InChIKey: PLKAQWZRNNTXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(1-methylpyrrole-2-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• Synonyms: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0248592
• LogD (pH = 7.4): 3.0248592
• Log P: 3.0248592
• Molar Refractivity: 88.4207 cm^3
• Polarizability: 32.482132 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.31
• LOG S: -3.74
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4