(cyclohex-3-en-1-ylmethyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase ID: 836767
• Molecular Formular: C22H33FN2
• Molecular Mass: 344.5092232
• Monoisotopic Mass: 344.26277729
• SMILES: N1(CCc2ccc(F)cc2)CCC(CN(CC2CC=CCC2)C)CC1
• Canonical SMILES: CN(CC1CCC=CC1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H33FN2/c1-24(17-20-5-3-2-4-6-20)18-21-12-15-25(16-13-21)14-11-19-7-9-22(23)10-8-19/h2-3,7-10,20-21H,4-6,11-18H2,1H3
• InChIKey: MHQJBGLWYMNCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohex-3-en-1-ylmethyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC Traditional name: (cyclohex-3-en-1-ylmethyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• Synonyms: (3-cyclohexen-1-ylmethyl)({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1982553
• LogD (pH = 7.4): -0.41570857
• Log P: 4.5857744
• Molar Refractivity: 106.7028 cm^3
• Polarizability: 40.74064 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.93
• LOG S: -3.91
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7