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

• ChemBase ID: 647394
• Molecular Formular: C18H17ClN2O4
• Molecular Mass: 360.79158
• Monoisotopic Mass: 360.08768471
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)c1c(Cl)cncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccncc1Cl
• InChI: InChI=1S/C18H17ClN2O4/c19-14-8-20-5-3-13(14)18(23)21-6-4-12(15(22)9-21)11-1-2-16-17(7-11)25-10-24-16/h1-3,5,7-8,12,15,22H,4,6,9-10H2/t12-,15+/m0/s1
• InChIKey: IYGABIQWCQPYKD-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4677305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5550009
• LogD (pH = 7.4): 1.5550822
• Log P: 1.5550833
• Molar Refractivity: 91.4147 cm^3
• Polarizability: 35.393223 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: 1.51
• LOG S: -3.12
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2