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

• ChemBase ID: 600778
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: N1(C(=O)c2c(cncc2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccncc1C
• InChI: InChI=1S/C19H20N2O4/c1-12-9-20-6-4-14(12)19(23)21-7-5-15(16(22)10-21)13-2-3-17-18(8-13)25-11-24-17/h2-4,6,8-9,15-16,22H,5,7,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: YVPPELPAPWIZPX-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4552809
• LogD (pH = 7.4): 1.464343
• Log P: 1.46446
• Molar Refractivity: 91.6511 cm^3
• Polarizability: 35.208187 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: 0.66
• LOG S: -2.25
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2