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

• ChemBase ID: 631586
• Molecular Formular: C20H33FN2S
• Molecular Mass: 352.5528232
• Monoisotopic Mass: 352.23484829
• SMILES: N1(CC(CN(CCCSC)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CSCCCN(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C20H33FN2S/c1-3-22(12-6-14-24-2)16-19-8-5-11-23(17-19)13-10-18-7-4-9-20(21)15-18/h4,7,9,15,19H,3,5-6,8,10-14,16-17H2,1-2H3
• InChIKey: PXEJZEOULCMKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[3-(methylsulfanyl)propyl]amine
• IUPAC Traditional name: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)[3-(methylsulfanyl)propyl]amine
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-(methylthio)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1149445
• LogD (pH = 7.4): 1.0402952
• Log P: 4.2400136
• Molar Refractivity: 106.3283 cm^3
• Polarizability: 41.077908 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.6
• LOG S: -3.71
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8