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

• ChemBase ID: 846008
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCNc1ncccc1C
• InChI: InChI=1S/C20H26N4O/c1-15-5-3-10-22-19(15)23-11-12-24-20(25)17-7-2-6-16(13-17)18-8-4-9-21-14-18/h2-3,5-7,10,13,18,21H,4,8-9,11-12,14H2,1H3,(H,22,23)(H,24,25)
• InChIKey: IWMWAYLLBRQWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996696
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.073713
• LogD (pH = 7.4): -0.24915521
• Log P: 2.3952863
• Molar Refractivity: 102.8577 cm^3
• Polarizability: 38.372658 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.5
• LOG S: -3.8
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6