1-(2-fluorophenyl)-4-[4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]piperidin-4-ol

• ChemBase ID: 645339
• Molecular Formular: C25H27FN2O2S
• Molecular Mass: 438.5574832
• Monoisotopic Mass: 438.17772733
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCCN(C1)Cc1cscc1
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)Cc1ccsc1
• InChI: InChI=1S/C25H27FN2O2S/c26-22-3-1-2-4-23(22)28-10-8-25(29,9-11-28)21-5-6-24-20(15-21)17-27(12-13-30-24)16-19-7-14-31-18-19/h1-7,14-15,18,29H,8-13,16-17H2
• InChIKey: LQBZXSQLSQCCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]piperidin-4-ol
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
• Synonyms: 1-(2-fluorophenyl)-4-[4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6497676
• LogD (pH = 7.4): 4.1121817
• Log P: 4.307409
• Molar Refractivity: 123.6848 cm^3
• Polarizability: 46.887314 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.82
• LOG S: -6.36
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4