1-(pyrrolidin-1-yl)-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 512774
• Molecular Formular: C19H25F3N2O
• Molecular Mass: 354.4098096
• Monoisotopic Mass: 354.19189809
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H25F3N2O/c20-16-6-7-17(21)19(22)15(16)13-23-9-3-4-14(12-23)5-8-18(25)24-10-1-2-11-24/h6-7,14H,1-5,8-13H2
• InChIKey: IKWZERJXRRKJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propan-1-one
• Synonyms: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-(2,3,6-trifluorobenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8362335
• LogD (pH = 7.4): 3.0719225
• Log P: 3.1731899
• Molar Refractivity: 91.8875 cm^3
• Polarizability: 34.608643 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.77
• LOG S: -3.36
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5