(3S,4R)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 696814
• Molecular Formular: C16H18ClNO5
• Molecular Mass: 339.77082
• Monoisotopic Mass: 339.08735036
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cc2c(o1)c(OC)cc(c2)Cl
• InChI: InChI=1S/C16H18ClNO5/c1-22-13-6-11(17)4-10-5-14(23-15(10)13)16(21)18-3-2-9(8-19)12(20)7-18/h4-6,9,12,19-20H,2-3,7-8H2,1H3/t9-,12-/m1/s1
• InChIKey: NFLKARLYTPSGIX-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54204965
• LogD (pH = 7.4): 0.5420496
• Log P: 0.54204965
• Molar Refractivity: 84.7214 cm^3
• Polarizability: 33.569004 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -1.49
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3