3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]pyridin-2-ol

• ChemBase ID: 833843
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)c1c(nccc1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cccnc1O
• InChI: InChI=1S/C18H18N2O5/c21-14-9-20(18(23)13-2-1-6-19-17(13)22)7-5-12(14)11-3-4-15-16(8-11)25-10-24-15/h1-4,6,8,12,14,21H,5,7,9-10H2,(H,19,22)/t12-,14+/m0/s1
• InChIKey: HUSNYZKLGWGGFT-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.015926
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8918991
• LogD (pH = 7.4): 1.8908949
• Log P: 1.8919308
• Molar Refractivity: 88.9043 cm^3
• Polarizability: 34.093567 Å^3
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.34
• LOG S: -2.72
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 2