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

• ChemBase ID: 592683
• Molecular Formular: C20H31FN2S
• Molecular Mass: 350.5369432
• Monoisotopic Mass: 350.21919822
• SMILES: N1(CC(CN(C2CCSCC2)C)CCC1)CCc1c(F)cccc1
• Canonical SMILES: CN(C1CCSCC1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H31FN2S/c1-22(19-9-13-24-14-10-19)15-17-5-4-11-23(16-17)12-8-18-6-2-3-7-20(18)21/h2-3,6-7,17,19H,4-5,8-16H2,1H3
• InChIKey: OSRWTTKQWWVUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.626018
• LogD (pH = 7.4): 0.4027212
• Log P: 3.7276297
• Molar Refractivity: 104.1955 cm^3
• Polarizability: 40.346977 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -3.4
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6