{5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 430627
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(CO)(CCC1)CCC)cc2)CO
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C18H25N3O3/c1-2-6-18(12-23)7-3-8-21(11-18)17(24)13-4-5-14-15(9-13)20-16(10-22)19-14/h4-5,9,22-23H,2-3,6-8,10-12H2,1H3,(H,19,20)
• InChIKey: NIHKAROMHBJZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: (1-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-3-propylpiperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693478
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0535069
• LogD (pH = 7.4): 1.0646783
• Log P: 1.0650191
• Molar Refractivity: 91.9716 cm^3
• Polarizability: 36.40029 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.28
• LOG S: -3.17
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 5