({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(3-methylbutyl)amine

• ChemBase ID: 723026
• Molecular Formular: C20H33FN2
• Molecular Mass: 320.4878232
• Monoisotopic Mass: 320.26277729
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(CCC(C)C)C)CC1
• Canonical SMILES: CN(CC1CCN(CC1)CCc1cccc(c1)F)CCC(C)C
• InChI: InChI=1S/C20H33FN2/c1-17(2)7-11-22(3)16-19-9-13-23(14-10-19)12-8-18-5-4-6-20(21)15-18/h4-6,15,17,19H,7-14,16H2,1-3H3
• InChIKey: OPTKEIJZLVMMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(3-methylbutyl)amine
• IUPAC Traditional name: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(3-methylbutyl)amine
• Synonyms: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(3-methylbutyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1444309
• LogD (pH = 7.4): 0.009454567
• Log P: 4.4443307
• Molar Refractivity: 98.2634 cm^3
• Polarizability: 38.023537 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.75
• LOG S: -3.51
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7