2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]ethan-1-ol

• ChemBase ID: 674313
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: C1(C(=O)c2ccc(C(C)(C)C)cc2)CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H27NO2/c1-18(2,3)16-8-6-14(7-9-16)17(21)15-5-4-10-19(13-15)11-12-20/h6-9,15,20H,4-5,10-13H2,1-3H3
• InChIKey: ALCNIPUIUOWWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]ethanol
• Synonyms: (4-tert-butylphenyl)[1-(2-hydroxyethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.552656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5400628
• LogD (pH = 7.4): 2.3065023
• Log P: 3.0283809
• Molar Refractivity: 86.9913 cm^3
• Polarizability: 33.824856 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -2.73
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5