N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-(piperidin-3-yl)benzamide

• ChemBase ID: 650418
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C20H26N4O/c1-15-8-10-22-19(13-15)23-11-12-24-20(25)17-6-4-16(5-7-17)18-3-2-9-21-14-18/h4-8,10,13,18,21H,2-3,9,11-12,14H2,1H3,(H,22,23)(H,24,25)
• InChIKey: VFGGYNDFKMMLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120619
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.179961
• LogD (pH = 7.4): -0.40577257
• Log P: 2.3952863
• Molar Refractivity: 102.8577 cm^3
• Polarizability: 38.371033 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