(3R,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 323859
• Molecular Formular: C17H25ClN2O3
• Molecular Mass: 340.845
• Monoisotopic Mass: 340.15537035
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(ccc(c3)Cl)O)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C17H25ClN2O3/c18-13-1-2-16(22)12(9-13)10-19-6-5-15(17(23)11-19)20-7-3-14(21)4-8-20/h1-2,9,14-15,17,21-23H,3-8,10-11H2/t15-,17-/m1/s1
• InChIKey: DFCPBFSZKJMYRK-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-(5-chloro-2-hydroxybenzyl)-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.84
• LOG S: -1.38
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 3

JChem

• Molar Refractivity: 91.6589 cm^3
• Polarizability: 35.895683 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.089309
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2915282
• LogD (pH = 7.4): -0.94517416
• Log P: -0.32106116