2-(2H-1,3-benzodioxol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase ID: 443880
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H18N2O4/c17-11-7-15-4-3-10(11)16-14(18)6-9-1-2-12-13(5-9)20-8-19-12/h1-2,5,10-11,15,17H,3-4,6-8H2,(H,16,18)/t10-,11-/m1/s1
• InChIKey: GHUITHXNCXRRIC-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151006
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5528283
• LogD (pH = 7.4): -2.3833764
• Log P: -0.39557546
• Molar Refractivity: 71.1049 cm^3
• Polarizability: 28.346287 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.49
• LOG S: -2.12
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 3