1-(3,4-difluorophenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine

• ChemBase ID: 753690
• Molecular Formular: C20H29F2N3
• Molecular Mass: 349.4611664
• Monoisotopic Mass: 349.23295438
• SMILES: N1(CC(N2CCCC2)CCC1)C1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(cc1F)N1CCC(CC1)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H29F2N3/c21-19-6-5-17(14-20(19)22)24-12-7-16(8-13-24)25-11-3-4-18(15-25)23-9-1-2-10-23/h5-6,14,16,18H,1-4,7-13,15H2
• InChIKey: ZQISUDYAMFYWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-4-[3-(pyrrolidin-1-yl)piperidin-1-yl]piperidine
• Synonyms: 1'-(3,4-difluorophenyl)-3-(1-pyrrolidinyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0442259
• LogD (pH = 7.4): 0.5425369
• Log P: 3.2835062
• Molar Refractivity: 99.1418 cm^3
• Polarizability: 37.42595 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -3.39
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3