1-(2-fluorophenyl)-4-{4-[3-(methylsulfanyl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}piperidin-4-ol

• ChemBase ID: 460860
• Molecular Formular: C24H31FN2O2S
• Molecular Mass: 430.5785432
• Monoisotopic Mass: 430.20902746
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc1OCCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H31FN2O2S/c1-30-16-4-11-26-14-15-29-23-8-7-20(17-19(23)18-26)24(28)9-12-27(13-10-24)22-6-3-2-5-21(22)25/h2-3,5-8,17,28H,4,9-16,18H2,1H3
• InChIKey: BFUJRZKHIGMHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-{4-[3-(methylsulfanyl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}piperidin-4-ol
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-{4-[3-(methylsulfanyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}piperidin-4-ol
• Synonyms: 1-(2-fluorophenyl)-4-{4-[3-(methylthio)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4110411
• LogD (pH = 7.4): 3.166
• Log P: 3.81073
• Molar Refractivity: 123.8037 cm^3
• Polarizability: 47.22645 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.33
• LOG S: -6.37
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5