2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

• ChemBase ID: 790406
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C19H25ClN2O3/c1-13-8-18-16(10-17(13)20)14(12-25-18)9-19(24)21-5-7-22-6-3-2-4-15(22)11-23/h8,10,12,15,23H,2-7,9,11H2,1H3,(H,21,24)
• InChIKey: IHFTYSLMDQJDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• Synonyms: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09889574
• LogD (pH = 7.4): 1.6752322
• Log P: 2.5429928
• Molar Refractivity: 98.8952 cm^3
• Polarizability: 39.37146 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.34
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6