1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)azetidin-3-ol

• ChemBase ID: 324137
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(CC(C1)O)Cc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CC(C1)O
• InChI: InChI=1S/C19H30N2O3/c22-17-12-21(13-17)11-16-6-5-7-19(10-16)24-15-18(23)14-20-8-3-1-2-4-9-20/h5-7,10,17-18,22-23H,1-4,8-9,11-15H2
• InChIKey: COAFKRBMQVBXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)azetidin-3-ol
• IUPAC Traditional name: 1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)azetidin-3-ol
• Synonyms: 1-[3-(3-azepan-1-yl-2-hydroxypropoxy)benzyl]azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002411
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6431367
• LogD (pH = 7.4): -0.28105304
• Log P: 1.6383559
• Molar Refractivity: 95.782 cm^3
• Polarizability: 37.77466 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -2.61
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7