N-{2-[methyl(phenyl)amino]ethyl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 637879
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCN(c1ccccc1)C
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCN(c1ccccc1)C
• InChI: InChI=1S/C21H27N3O/c1-24(20-10-3-2-4-11-20)14-13-23-21(25)18-8-5-7-17(15-18)19-9-6-12-22-16-19/h2-5,7-8,10-11,15,19,22H,6,9,12-14,16H2,1H3,(H,23,25)
• InChIKey: AMGWRWSDWRJTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[methyl(phenyl)amino]ethyl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{2-[methyl(phenyl)amino]ethyl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-{2-[methyl(phenyl)amino]ethyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.118267216
• LogD (pH = 7.4): 0.66581357
• Log P: 3.1403456
• Molar Refractivity: 103.8947 cm^3
• Polarizability: 39.36439 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.3
• LOG S: -4.48
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6