N-(2-{1-[3-(4-hydroxyphenyl)benzoyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 783093
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C22H26N2O3/c1-16(25)23-13-12-20-7-2-3-14-24(20)22(27)19-6-4-5-18(15-19)17-8-10-21(26)11-9-17/h4-6,8-11,15,20,26H,2-3,7,12-14H2,1H3,(H,23,25)
• InChIKey: IFICFSMBVHTFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[3-(4-hydroxyphenyl)benzoyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[3-(4-hydroxyphenyl)benzoyl]piperidin-2-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[(4'-hydroxy-3-biphenylyl)carbonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.606835
• LogD (pH = 7.4): 2.6053655
• Log P: 2.606854
• Molar Refractivity: 106.1181 cm^3
• Polarizability: 41.765457 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -2.49
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5