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

• ChemBase ID: 332950
• Molecular Formular: C21H23ClN2O3S
• Molecular Mass: 418.93692
• Monoisotopic Mass: 418.11179129
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C21H23ClN2O3S/c1-13(25)24-5-2-14(3-6-24)21(26)23-11-18-9-17-8-16(15-4-7-28-12-15)10-19(22)20(17)27-18/h4,7-8,10,12,14,18H,2-3,5-6,9,11H2,1H3,(H,23,26)
• InChIKey: WPVJENMLXAYQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.682325
• LogD (pH = 7.4): 2.6823251
• Log P: 2.6823251
• Molar Refractivity: 109.9389 cm^3
• Polarizability: 43.71098 Å^3
• Polar Surface Area: 58.64 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: 2.23
• LOG S: -5.26
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4