1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 608904
• Molecular Formular: C30H36N2O4
• Molecular Mass: 488.61784
• Monoisotopic Mass: 488.26750764
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(C(=O)CCC)CC1)O)cc2
• Canonical SMILES: CCCC(=O)N1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C30H36N2O4/c1-2-7-28(33)31-18-14-30(35,15-19-31)25-11-12-26-24(20-25)21-27(36-26)29(34)32-16-6-10-23(13-17-32)22-8-4-3-5-9-22/h3-5,8-9,11-12,20-21,23,35H,2,6-7,10,13-19H2,1H3
• InChIKey: KGDJMVDAXNBQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}butan-1-one
• Synonyms: 1-butyryl-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -7.17
• Polar Surface Area: 73.99 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.915282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6213443
• LogD (pH = 7.4): 3.6213443
• Log P: 3.6213446
• Molar Refractivity: 140.6907 cm^3
• Polarizability: 55.130856 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5