3-({4-[1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 522151
• Molecular Formular: C19H28F3N3
• Molecular Mass: 355.4409296
• Monoisotopic Mass: 355.22353257
• SMILES: C(F)(F)(F)CCCN1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: FC(CCCN1CCC(C1)C1CCN(CC1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C19H28F3N3/c20-19(21,22)7-2-9-24-12-6-18(15-24)17-4-10-25(11-5-17)14-16-3-1-8-23-13-16/h1,3,8,13,17-18H,2,4-7,9-12,14-15H2
• InChIKey: AQOHIPFUQCFQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({4-[1-(4,4,4-trifluorobutyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2115715
• LogD (pH = 7.4): -0.261367
• Log P: 2.9564924
• Molar Refractivity: 94.7878 cm^3
• Polarizability: 35.93313 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -3.04
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5