(3S,4S)-1-(1-aminocyclobutanecarbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 527063
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: N1(C(=O)C2(N)CCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)C1(N)CCC1
• InChI: InChI=1S/C17H22N2O4/c18-17(5-1-6-17)16(21)19-7-4-12(13(20)9-19)11-2-3-14-15(8-11)23-10-22-14/h2-3,8,12-13,20H,1,4-7,9-10,18H2/t12-,13+/m0/s1
• InChIKey: JBYYUORAFKEWRC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-aminocyclobutanecarbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1-aminocyclobutanecarbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-aminocyclobutyl)carbonyl]-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1902037
• LogD (pH = 7.4): -0.6052228
• Log P: 0.5286871
• Molar Refractivity: 83.308 cm^3
• Polarizability: 33.129906 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -1.88
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 2