(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-ol

• ChemBase ID: 546262
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25NO5/c1-23-11-19(6-2-7-19)18(22)20-8-5-14(15(21)10-20)13-3-4-16-17(9-13)25-12-24-16/h3-4,9,14-15,21H,2,5-8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: LNAXVXVFYYRNIR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4572707
• LogD (pH = 7.4): 1.4572711
• Log P: 1.4572711
• Molar Refractivity: 91.1234 cm^3
• Polarizability: 35.98955 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.87
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4