1'-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one

• ChemBase ID: 502436
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1n(cc(n1)CN1CCC2(OC(=O)c3c2cccc3)CC1)c1ccccc1
• Canonical SMILES: O=C1OC2(c3c1cccc3)CCN(CC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c26-20-18-8-4-5-9-19(18)21(27-20)10-12-24(13-11-21)14-16-15-25(23-22-16)17-6-2-1-3-7-17/h1-9,15H,10-14H2
• InChIKey: MOABBVMMWTVXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
• IUPAC Traditional name: 1'-[(1-phenyl-1,2,3-triazol-4-yl)methyl]spiro[2-benzofuran-1,4'-piperidine]-3-one
• Synonyms: 1'-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3H-spiro[2-benzofuran-1,4'-piperidin]-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8021902
• LogD (pH = 7.4): 2.5092576
• Log P: 2.9894125
• Molar Refractivity: 102.7877 cm^3
• Polarizability: 39.808235 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.35
• LOG S: -2.83
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3