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

• ChemBase ID: 429748
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1(cnc2c1cccc2)CC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c25-18-10-23(21(26)11-24-12-22-16-3-1-2-4-17(16)24)8-7-15(18)14-5-6-19-20(9-14)28-13-27-19/h1-6,9,12,15,18,25H,7-8,10-11,13H2/t15-,18+/m0/s1
• InChIKey: DGAPJEJYTNPJHH-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethanone
• Synonyms: (3S*,4S*)-1-(1H-benzimidazol-1-ylacetyl)-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4682665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2236614
• LogD (pH = 7.4): 1.4936321
• Log P: 1.4990457
• Molar Refractivity: 101.4024 cm^3
• Polarizability: 40.688885 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.74
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3