2-(3-hydroxypiperidin-1-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase ID: 540921
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CN2CC(O)CCC2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CN1CCCC(C1)O
• InChI: InChI=1S/C17H24N2O4/c1-22-15-6-2-3-7-16(15)23-14-10-19(11-14)17(21)12-18-8-4-5-13(20)9-18/h2-3,6-7,13-14,20H,4-5,8-12H2,1H3
• InChIKey: CPEMSCSACFSPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• Synonyms: 1-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3816044
• LogD (pH = 7.4): 0.18506183
• Log P: 0.45864528
• Molar Refractivity: 85.9084 cm^3
• Polarizability: 33.85603 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -2.22
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5