1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase ID: 735207
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1c([nH]nc1C)C1CN(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H26N4O/c1-13-20-18(22-21-13)15-5-4-8-23(12-15)11-14-6-7-17-16(9-14)10-19(2,3)24-17/h6-7,9,15H,4-5,8,10-12H2,1-3H3,(H,20,21,22)
• InChIKey: CDWWWCQCSSNDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.437171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.090354346
• LogD (pH = 7.4): 1.8608376
• Log P: 2.9032803
• Molar Refractivity: 96.9993 cm^3
• Polarizability: 36.607635 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -2.79
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3