({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 699443
• Molecular Formular: C21H29FN2S
• Molecular Mass: 360.5317632
• Monoisotopic Mass: 360.20354816
• SMILES: s1c(ccc1C)CN(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(Cc1ccc(s1)C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C21H29FN2S/c1-17-7-8-20(25-17)16-23(2)15-18-9-12-24(13-10-18)14-11-19-5-3-4-6-21(19)22/h3-8,18H,9-16H2,1-2H3
• InChIKey: PUIWOAPUAONLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine
• Synonyms: ({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl[(5-methyl-2-thienyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1594679
• LogD (pH = 7.4): 1.6345661
• Log P: 5.1166277
• Molar Refractivity: 106.4 cm^3
• Polarizability: 40.64671 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.87
• LOG S: -3.94
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7