N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase ID: 708415
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(NC(=O)c2ccc(CN3CC(CCC3)C)cc2)c([nH]c(=O)cc1C)C
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C21H27N3O2/c1-14-5-4-10-24(12-14)13-17-6-8-18(9-7-17)21(26)23-20-15(2)11-19(25)22-16(20)3/h6-9,11,14H,4-5,10,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: MIWCBOWFTRFPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• Synonyms: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.047758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0456486
• LogD (pH = 7.4): 0.42430794
• Log P: 2.154033
• Molar Refractivity: 106.9668 cm^3
• Polarizability: 39.731884 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -3.18
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4