1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase ID: 628575
• Molecular Formular: C16H18ClNO5
• Molecular Mass: 339.77082
• Monoisotopic Mass: 339.08735036
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc2c(o1)c(OC)cc(c2)Cl
• InChI: InChI=1S/C16H18ClNO5/c1-22-12-8-11(17)6-10-7-13(23-14(10)12)15(20)18-4-2-16(21,9-19)3-5-18/h6-8,19,21H,2-5,9H2,1H3
• InChIKey: YBZOUMNIUAAQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34846246
• LogD (pH = 7.4): 0.3484623
• Log P: 0.34846246
• Molar Refractivity: 84.8226 cm^3
• Polarizability: 33.56901 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: 0.11
• LOG S: -1.77
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3