2-chloro-N-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 525083
• Molecular Formular: C23H23ClN2O3
• Molecular Mass: 410.89332
• Monoisotopic Mass: 410.13972029
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H23ClN2O3/c1-15-11-18-12-17(8-9-21(18)29-15)23(28)26-10-4-5-16(14-26)13-25-22(27)19-6-2-3-7-20(19)24/h2-3,6-9,11-12,16H,4-5,10,13-14H2,1H3,(H,25,27)
• InChIKey: HFJIDADNDCHRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-chloro-N-({1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6203237
• LogD (pH = 7.4): 3.6203237
• Log P: 3.620324
• Molar Refractivity: 113.9407 cm^3
• Polarizability: 43.928974 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -5.25
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4