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

• ChemBase ID: 756681
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: N1(C(=O)c2ncccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H18N2O4/c21-15-10-20(18(22)14-3-1-2-7-19-14)8-6-13(15)12-4-5-16-17(9-12)24-11-23-16/h1-5,7,9,13,15,21H,6,8,10-11H2/t13-,15+/m0/s1
• InChIKey: RCPKINOLJPMYQI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3368734
• LogD (pH = 7.4): 1.3368887
• Log P: 1.3368889
• Molar Refractivity: 86.2379 cm^3
• Polarizability: 33.45226 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.08
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2