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

• ChemBase ID: 784497
• Molecular Formular: C20H31FN2S
• Molecular Mass: 350.5369432
• Monoisotopic Mass: 350.21919822
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(C2CCSCC2)C)CC1
• Canonical SMILES: CN(C1CCSCC1)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H31FN2S/c1-22(20-8-13-24-14-9-20)16-18-6-11-23(12-7-18)10-5-17-3-2-4-19(21)15-17/h2-4,15,18,20H,5-14,16H2,1H3
• InChIKey: HRBBHSWYXBZNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.905061
• LogD (pH = 7.4): -0.8138862
• Log P: 3.6860728
• Molar Refractivity: 104.2943 cm^3
• Polarizability: 40.345592 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: -3.28
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6