2,4-dichloro-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenol

• ChemBase ID: 384660
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Clc1ccc(c(c1CN1CC(C1)N1CCOCC1)Cl)O
• InChI: InChI=1S/C14H18Cl2N2O2/c15-12-1-2-13(19)14(16)11(12)9-17-7-10(8-17)18-3-5-20-6-4-18/h1-2,10,19H,3-9H2
• InChIKey: BNFSPCKWQKEYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenol
• Synonyms: 2,4-dichloro-3-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.411738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.633437
• LogD (pH = 7.4): 2.1641297
• Log P: 2.2764044
• Molar Refractivity: 80.986 cm^3
• Polarizability: 31.748838 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -0.75
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3