1-(2-hydroxyethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 677945
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C1(C(=O)NCc2cc(c3ccccc3)ccc2)CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-13-12-23-11-5-10-20(16-23)21(25)22-15-17-6-4-9-19(14-17)18-7-2-1-3-8-18/h1-4,6-9,14,20,24H,5,10-13,15-16H2,(H,22,25)
• InChIKey: YWMFUZSYMQEOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• Synonyms: N-(biphenyl-3-ylmethyl)-1-(2-hydroxyethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4144945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.693862
• LogD (pH = 7.4): 0.88957196
• Log P: 2.5175176
• Molar Refractivity: 100.976 cm^3
• Polarizability: 40.518036 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.12
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6