1-(furan-3-ylmethyl)-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase ID: 664601
• Molecular Formular: C31H34N2O4
• Molecular Mass: 498.61266
• Monoisotopic Mass: 498.25185758
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(Cc3cocc3)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccoc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C31H34N2O4/c34-30(33-14-4-7-25(10-15-33)24-5-2-1-3-6-24)29-20-26-19-27(8-9-28(26)37-29)31(35)12-16-32(17-13-31)21-23-11-18-36-22-23/h1-3,5-6,8-9,11,18-20,22,25,35H,4,7,10,12-17,21H2
• InChIKey: FOKFSGPNGGAWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• Synonyms: 1-(3-furylmethyl)-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5587898
• LogD (pH = 7.4): 3.3305397
• Log P: 4.114064
• Molar Refractivity: 144.3176 cm^3
• Polarizability: 56.383854 Å^3
• Polar Surface Area: 70.06 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: 4.3
• LOG S: -6.42
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 5