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

• ChemBase ID: 330326
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n1c([nH]c2c1cccc2)CCC(=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)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O4/c26-18-12-25(10-9-15(18)14-5-6-19-20(11-14)29-13-28-19)22(27)8-7-21-23-16-3-1-2-4-17(16)24-21/h1-6,11,15,18,26H,7-10,12-13H2,(H,23,24)/t15-,18+/m0/s1
• InChIKey: MJMGITCWOKSMSD-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.823272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5116191
• LogD (pH = 7.4): 1.7413123
• Log P: 1.7453138
• Molar Refractivity: 105.7551 cm^3
• Polarizability: 42.529324 Å^3
• Polar Surface Area: 87.68 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: 1.51
• LOG S: -3.36
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 4