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

• ChemBase ID: 505473
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1nccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O5/c1-24-18-9-13(4-6-20-18)19(23)21-7-5-14(15(22)10-21)12-2-3-16-17(8-12)26-11-25-16/h2-4,6,8-9,14-15,22H,5,7,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: WJTMQBZDGBPINL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3877997
• LogD (pH = 7.4): 1.3878245
• Log P: 1.3878249
• Molar Refractivity: 93.3866 cm^3
• Polarizability: 35.991898 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -3.11
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 3