N-[2-(2-methoxyphenyl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 366625
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C21H26N2O2/c1-25-20-7-3-2-5-17(20)12-14-23-21(24)18-10-8-16(9-11-18)19-6-4-13-22-15-19/h2-3,5,7-11,19,22H,4,6,12-15H2,1H3,(H,23,24)
• InChIKey: NKUHBQBKPVBDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.133796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13234176
• LogD (pH = 7.4): 0.5789595
• Log P: 3.0860438
• Molar Refractivity: 101.2079 cm^3
• Polarizability: 38.88889 Å^3
• Polar Surface Area: 50.36 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: 3.12
• LOG S: -4.33
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6