4-(hydroxymethyl)-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-ol

• ChemBase ID: 554704
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C18H27N3O2/c1-14(2)11-21-16-6-4-3-5-15(16)19-17(21)12-20-9-7-18(23,13-22)8-10-20/h3-6,14,22-23H,7-13H2,1-2H3
• InChIKey: DIRYWQKUOWQVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14321393
• LogD (pH = 7.4): 1.1678041
• Log P: 1.2937727
• Molar Refractivity: 91.3853 cm^3
• Polarizability: 36.864628 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -2.38
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5