2-(1-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase ID: 594940
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nnn(c1)CC1CN(Cc2oc3c(c2)cccc3)CCC1)C(O)(C)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCCN(C1)Cc1cc2c(o1)cccc2)(O)C
• InChI: InChI=1S/C20H26N4O2/c1-20(2,25)19-14-24(22-21-19)12-15-6-5-9-23(11-15)13-17-10-16-7-3-4-8-18(16)26-17/h3-4,7-8,10,14-15,25H,5-6,9,11-13H2,1-2H3
• InChIKey: MNRMNWUCXNKABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC Traditional name: 2-(1-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-ol
• Synonyms: 2-(1-{[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5237171
• LogD (pH = 7.4): 1.0776634
• Log P: 2.6684434
• Molar Refractivity: 112.3208 cm^3
• Polarizability: 39.97603 Å^3
• Polar Surface Area: 67.32 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: 2.17
• LOG S: -2.62
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 5