(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-ethylpyridine-4-carbonyl)piperidin-3-ol

• ChemBase ID: 748564
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O4/c1-2-15-9-14(5-7-21-15)20(24)22-8-6-16(17(23)11-22)13-3-4-18-19(10-13)26-12-25-18/h3-5,7,9-10,16-17,23H,2,6,8,11-12H2,1H3/t16-,17+/m0/s1
• InChIKey: GZAWTCVIFDSYJW-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-ethylpyridine-4-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-ethylpyridine-4-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2-ethylisonicotinoyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7729276
• LogD (pH = 7.4): 1.7828169
• Log P: 1.7829447
• Molar Refractivity: 95.8283 cm^3
• Polarizability: 37.042786 Å^3
• Polar Surface Area: 71.89 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: 1.19
• LOG S: -2.8
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3