1-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 357183
• Molecular Formular: C18H20N2OS
• Molecular Mass: 312.4292
• Monoisotopic Mass: 312.12963427
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: Cc1c(CN2CCCCC2c2nccs2)oc2c1cccc2
• InChI: InChI=1S/C18H20N2OS/c1-13-14-6-2-3-8-16(14)21-17(13)12-20-10-5-4-7-15(20)18-19-9-11-22-18/h2-3,6,8-9,11,15H,4-5,7,10,12H2,1H3
• InChIKey: ZGGXBCRFDOOLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8998696
• LogD (pH = 7.4): 3.5878115
• Log P: 4.0259433
• Molar Refractivity: 89.3958 cm^3
• Polarizability: 35.691143 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.21
• LOG S: -4.07
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3