1-(1H-1,3-benzodiazol-2-ylmethyl)-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 696084
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1c([nH]c2c1cccc2)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H19N3O2/c18-10-14(19)6-3-7-17(9-14)8-13-15-11-4-1-2-5-12(11)16-13/h1-2,4-5,18-19H,3,6-10H2,(H,15,16)
• InChIKey: AIJHIDBTOJWODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.476924
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2647794
• LogD (pH = 7.4): 0.124559216
• Log P: 0.28319645
• Molar Refractivity: 72.5236 cm^3
• Polarizability: 29.570208 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: -0.76
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 3