1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 864621
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO4/c1-17(2,22)9-7-14-5-3-6-15(11-14)16(21)19-10-4-8-18(23,12-19)13-20/h3,5-6,11,20,22-23H,4,7-10,12-13H2,1-2H3
• InChIKey: SMEDJYBQNJWSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552847
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9433991
• LogD (pH = 7.4): 0.94339895
• Log P: 0.94339925
• Molar Refractivity: 89.8441 cm^3
• Polarizability: 34.482063 Å^3
• Polar Surface Area: 81.0 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: -0.42
• LOG S: -1.19
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5