2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 776736
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1([C@H]2[C@@H](CN(C(=O)COCc3nc4c([nH]3)cccc4)CC2)O)c(ccs1)C
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O3S/c1-13-7-9-27-20(13)14-6-8-23(10-17(14)24)19(25)12-26-11-18-21-15-4-2-3-5-16(15)22-18/h2-5,7,9,14,17,24H,6,8,10-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: JTYYWFGBCBHEKD-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(1H-benzimidazol-2-ylmethoxy)acetyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.185806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9558189
• LogD (pH = 7.4): 2.0263348
• Log P: 2.0273821
• Molar Refractivity: 103.6192 cm^3
• Polarizability: 41.169853 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -4.09
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5