ethyl 2-{1-[4-(4-hydroxyphenyl)benzoyl]piperidin-2-yl}acetate

• ChemBase ID: 749812
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)O)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C22H25NO4/c1-2-27-21(25)15-19-5-3-4-14-23(19)22(26)18-8-6-16(7-9-18)17-10-12-20(24)13-11-17/h6-13,19,24H,2-5,14-15H2,1H3
• InChIKey: VQWBTUPKOHSKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[4-(4-hydroxyphenyl)benzoyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[4-(4-hydroxyphenyl)benzoyl]piperidin-2-yl}acetate
• Synonyms: ethyl {1-[(4'-hydroxy-4-biphenylyl)carbonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.834445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7427094
• LogD (pH = 7.4): 3.741145
• Log P: 3.7427294
• Molar Refractivity: 104.1608 cm^3
• Polarizability: 41.316204 Å^3
• Polar Surface Area: 66.84 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: 2.7
• LOG S: -3.6
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6