1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]propan-1-one

• ChemBase ID: 736487
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)CC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H19NO4/c1-2-15(18)16-6-5-11(12(17)8-16)10-3-4-13-14(7-10)20-9-19-13/h3-4,7,11-12,17H,2,5-6,8-9H2,1H3/t11-,12+/m0/s1
• InChIKey: LBYGGBQVBXTYFQ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]propan-1-one
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-propionylpiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0150723
• LogD (pH = 7.4): 1.0150723
• Log P: 1.0150725
• Molar Refractivity: 72.7232 cm^3
• Polarizability: 28.650349 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.32
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2