3-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-4-methylbenzamide

• ChemBase ID: 529676
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c1(c2cc(C(=O)N)ccc2C)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C21H26N2O2/c1-14-5-7-16(21(22)25)13-20(14)17-10-15(11-19(24)12-17)6-8-18-4-2-3-9-23-18/h5,7,10-13,18,23-24H,2-4,6,8-9H2,1H3,(H2,22,25)
• InChIKey: JTRJNQVZQWOTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-4-methylbenzamide
• IUPAC Traditional name: 3-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-4-methylbenzamide
• Synonyms: 3'-hydroxy-6-methyl-5'-(2-piperidin-2-ylethyl)biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.737977
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.65487784
• LogD (pH = 7.4): 1.2008163
• Log P: 3.127615
• Molar Refractivity: 101.7109 cm^3
• Polarizability: 40.119713 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.44
• LOG S: -4.03
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5