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

• ChemBase ID: 823645
• Molecular Formular: C30H32N2O4
• Molecular Mass: 484.58608
• Monoisotopic Mass: 484.23620751
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(C(=O)C#CC)CC1)O)cc2
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C30H32N2O4/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,6,10,13-19H2,1H3
• InChIKey: ZXXPQISXGDBQCZ-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}but-2-yn-1-one
• IUPAC Traditional name: 1-{4-hydroxy-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-1-yl}but-2-yn-1-one
• Synonyms: 1-(2-butynoyl)-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7179856
• LogD (pH = 7.4): 3.7179854
• Log P: 3.7179856
• Molar Refractivity: 140.1039 cm^3
• Polarizability: 54.031555 Å^3
• Polar Surface Area: 73.99 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: 3.08
• LOG S: -8.07
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4