4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-ethylpiperidine

• ChemBase ID: 848293
• Molecular Formular: C21H30F2N2O
• Molecular Mass: 364.4725064
• Monoisotopic Mass: 364.23262003
• SMILES: N1(C(=O)C2CCN(CC2)CC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H30F2N2O/c1-2-24-12-9-18(10-13-24)21(26)25-11-3-4-17(15-25)6-5-16-7-8-19(22)20(23)14-16/h7-8,14,17-18H,2-6,9-13,15H2,1H3
• InChIKey: WAEVTUUQEQCSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-ethylpiperidine
• IUPAC Traditional name: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-ethylpiperidine
• Synonyms: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-ethyl-4-piperidinyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5571203
• LogD (pH = 7.4): 2.124584
• Log P: 3.7841818
• Molar Refractivity: 101.0776 cm^3
• Polarizability: 38.473633 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: 3.25
• LOG S: -4.09
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4