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

• ChemBase ID: 404626
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(C(=O)COC)CC1)O)cc2
• Canonical SMILES: COCC(=O)N1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O5/c1-35-20-27(32)30-16-12-29(34,13-17-30)24-9-10-25-23(18-24)19-26(36-25)28(33)31-14-5-8-22(11-15-31)21-6-3-2-4-7-21/h2-4,6-7,9-10,18-19,22,34H,5,8,11-17,20H2,1H3
• InChIKey: ISTSNNFAVXENLH-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}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 1-(methoxyacetyl)-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3021185
• LogD (pH = 7.4): 2.3021183
• Log P: 2.3021185
• Molar Refractivity: 137.9162 cm^3
• Polarizability: 53.977314 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -5.83
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4