2-[1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]ethan-1-ol

• ChemBase ID: 636410
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(=O)(N1C(CCO)CCCC1)c1cc2nc(oc2cc1)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCCCC1CCO
• InChI: InChI=1S/C19H26N2O3/c1-2-3-7-18-20-16-13-14(8-9-17(16)24-18)19(23)21-11-5-4-6-15(21)10-12-22/h8-9,13,15,22H,2-7,10-12H2,1H3
• InChIKey: XKTZUHDHFYWVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]ethanol
• Synonyms: 2-{1-[(2-butyl-1,3-benzoxazol-5-yl)carbonyl]-2-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6105852
• LogD (pH = 7.4): 2.6105866
• Log P: 2.6105866
• Molar Refractivity: 92.8344 cm^3
• Polarizability: 36.726402 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.18
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4