N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-4-carboxamide

• ChemBase ID: 378293
• Molecular Formular: C21H24ClN3O2
• Molecular Mass: 385.88716
• Monoisotopic Mass: 385.1557047
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C21H24ClN3O2/c1-25-8-4-15(5-9-25)21(26)24-13-18-11-16-10-17(22)12-19(20(16)27-18)14-2-6-23-7-3-14/h2-3,6-7,10,12,15,18H,4-5,8-9,11,13H2,1H3,(H,24,26)
• InChIKey: KIFZXVYKHXFVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-4-carboxamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7434168
• LogD (pH = 7.4): 0.9323448
• Log P: 2.4573164
• Molar Refractivity: 106.405 cm^3
• Polarizability: 42.60138 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4