N-(4-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 825990
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-14(24)22-17-5-2-15(3-6-17)11-23-9-8-18(19(25)12-23)16-4-7-20-21(10-16)27-13-26-20/h2-7,10,18-19,25H,8-9,11-13H2,1H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: FHIXIRPCQQPUFK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8352164
• LogD (pH = 7.4): 0.9139628
• Log P: 2.0498257
• Molar Refractivity: 103.3007 cm^3
• Polarizability: 39.651447 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -3.64
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4