4-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzamide

• ChemBase ID: 607365
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(Nc1cc2c(OC(C2)C)cc1)c1ccc(CN2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C22H26N2O3/c1-15-12-18-13-19(6-7-21(18)27-15)23-22(26)17-4-2-16(3-5-17)14-24-10-8-20(25)9-11-24/h2-7,13,15,20,25H,8-12,14H2,1H3,(H,23,26)
• InChIKey: VNCIRZVRJLRGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzamide
• IUPAC Traditional name: 4-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzamide
• Synonyms: 4-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12582606
• LogD (pH = 7.4): 1.6436249
• Log P: 2.6233792
• Molar Refractivity: 108.0501 cm^3
• Polarizability: 40.78952 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.85
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4