N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]thian-4-amine

• ChemBase ID: 347331
• Molecular Formular: C21H31F3N2S
• Molecular Mass: 400.5444496
• Monoisotopic Mass: 400.21600466
• SMILES: C(c1cc(CCN2CC(CN(C3CCSCC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C1CCSCC1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H31F3N2S/c1-25(20-8-12-27-13-9-20)15-18-5-3-10-26(16-18)11-7-17-4-2-6-19(14-17)21(22,23)24/h2,4,6,14,18,20H,3,5,7-13,15-16H2,1H3
• InChIKey: DDODZWRZBVHAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2467954
• LogD (pH = 7.4): 0.9070708
• Log P: 4.462776
• Molar Refractivity: 109.9528 cm^3
• Polarizability: 41.610542 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: 4.19
• LOG S: -4.68
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6