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

• ChemBase ID: 489084
• Molecular Formular: C24H28N2O3S
• Molecular Mass: 424.55572
• Monoisotopic Mass: 424.18206377
• SMILES: N1(C(=O)C)CCC(C(=O)NCC2Oc3c(cc(c4ccc(SC)cc4)cc3)C2)CC1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H28N2O3S/c1-16(27)26-11-9-18(10-12-26)24(28)25-15-21-14-20-13-19(5-8-23(20)29-21)17-3-6-22(30-2)7-4-17/h3-8,13,18,21H,9-12,14-15H2,1-2H3,(H,25,28)
• InChIKey: OKHZVJPPXWDMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.526186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9260554
• LogD (pH = 7.4): 2.9260557
• Log P: 2.9260557
• Molar Refractivity: 120.7872 cm^3
• Polarizability: 48.04943 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -5.97
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4