1'-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one

• ChemBase ID: 602378
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: C12(OC(=O)c3c1cccc3)CCN(CC2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: O=C1OC2(c3c1cccc3)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C24H29NO3/c1-23(2,27)12-11-18-7-9-19(10-8-18)17-25-15-13-24(14-16-25)21-6-4-3-5-20(21)22(26)28-24/h3-10,27H,11-17H2,1-2H3
• InChIKey: PCIMNTQPRQOJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
• IUPAC Traditional name: 1'-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}spiro[2-benzofuran-1,4'-piperidine]-3-one
• Synonyms: 1'-[4-(3-hydroxy-3-methylbutyl)benzyl]-3H-spiro[2-benzofuran-1,4'-piperidin]-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0727001
• LogD (pH = 7.4): 2.837498
• Log P: 3.8660297
• Molar Refractivity: 111.8201 cm^3
• Polarizability: 43.365643 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -3.62
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5