1-(azepan-1-yl)-3-{4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase ID: 379342
• Molecular Formular: C21H32ClFN2O2
• Molecular Mass: 398.9423832
• Monoisotopic Mass: 398.21363417
• SMILES: c1(CN2CCC(CC2)F)c(OCC(CN2CCCCCC2)O)ccc(c1)Cl
• Canonical SMILES: OC(CN1CCCCCC1)COc1ccc(cc1CN1CCC(CC1)F)Cl
• InChI: InChI=1S/C21H32ClFN2O2/c22-18-5-6-21(17(13-18)14-25-11-7-19(23)8-12-25)27-16-20(26)15-24-9-3-1-2-4-10-24/h5-6,13,19-20,26H,1-4,7-12,14-16H2
• InChIKey: IMGQXKGYFFACTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol
• Synonyms: 1-azepan-1-yl-3-{4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.765968
• LogD (pH = 7.4): 1.2012198
• Log P: 3.2534118
• Molar Refractivity: 108.6255 cm^3
• Polarizability: 42.39242 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -4.65
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7