4-[4-(3,5-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-methylpiperidin-4-ol

• ChemBase ID: 338871
• Molecular Formular: C22H24F2N2O3
• Molecular Mass: 402.4343664
• Monoisotopic Mass: 402.17549908
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)Cc2cc(C3(CCN(CC3)C)O)ccc2OCC1
• Canonical SMILES: CN1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H24F2N2O3/c1-25-6-4-22(28,5-7-25)17-2-3-20-16(10-17)14-26(8-9-29-20)21(27)15-11-18(23)13-19(24)12-15/h2-3,10-13,28H,4-9,14H2,1H3
• InChIKey: BMOOZLFDUCXXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,5-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-[4-(3,5-difluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-methylpiperidin-4-ol
• Synonyms: 4-[4-(3,5-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6882337
• LogD (pH = 7.4): 1.0723808
• Log P: 2.135144
• Molar Refractivity: 106.626 cm^3
• Polarizability: 40.063297 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -4.44
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2