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

• ChemBase ID: 520294
• Molecular Formular: C22H24ClN3O3
• Molecular Mass: 413.89726
• Monoisotopic Mass: 413.15061932
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C22H24ClN3O3/c1-14(27)26-8-4-16(5-9-26)22(28)25-13-19-11-17-10-18(23)12-20(21(17)29-19)15-2-6-24-7-3-15/h2-3,6-7,10,12,16,19H,4-5,8-9,11,13H2,1H3,(H,25,28)
• InChIKey: LVRZPIJYJJJASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.756829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6390983
• LogD (pH = 7.4): 1.6836051
• Log P: 1.6842107
• Molar Refractivity: 110.6762 cm^3
• Polarizability: 44.128643 Å^3
• Polar Surface Area: 71.53 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: 1.12
• LOG S: -4.27
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4