3-(hydroxymethyl)-1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-ol

• ChemBase ID: 852990
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(O)(CO)CCC1)cc2)CO
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)N1CCCC(C1)(O)CO
• InChI: InChI=1S/C15H19N3O4/c19-7-13-16-11-3-2-10(6-12(11)17-13)14(21)18-5-1-4-15(22,8-18)9-20/h2-3,6,19-20,22H,1,4-5,7-9H2,(H,16,17)
• InChIKey: JSBZEVZQWWXEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691807
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1390305
• LogD (pH = 7.4): -1.1278987
• Log P: -1.1275576
• Molar Refractivity: 79.6686 cm^3
• Polarizability: 31.523376 Å^3
• Polar Surface Area: 109.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -2.33
• LOG S: -0.75
• Polar Surface Area: 109.68 Å^2
• Rotatable Bonds: 3