2-(3-fluorophenyl)-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 479917
• Molecular Formular: C22H21FN2S
• Molecular Mass: 364.4789432
• Monoisotopic Mass: 364.1409479
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cccc2)Cc1nc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cccc(n1)C
• InChI: InChI=1S/C22H21FN2S/c1-16-6-4-9-19(24-16)15-25-13-12-21(17-7-5-8-18(23)14-17)26-22-11-3-2-10-20(22)25/h2-11,14,21H,12-13,15H2,1H3
• InChIKey: NDVUKIWJXRKOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(3-fluorophenyl)-5-[(6-methylpyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(3-fluorophenyl)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9513993
• LogD (pH = 7.4): 5.0357785
• Log P: 5.0369706
• Molar Refractivity: 107.2645 cm^3
• Polarizability: 40.85713 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 5.53
• LOG S: -6.79
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3