4-(3-methylpiperidin-1-yl)-3-[2-(pyridin-4-ylsulfanyl)acetamido]benzamide

• ChemBase ID: 498171
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: N1(c2c(NC(=O)CSc3ccncc3)cc(C(=O)N)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)CSc1ccncc1)C(=O)N
• InChI: InChI=1S/C20H24N4O2S/c1-14-3-2-10-24(12-14)18-5-4-15(20(21)26)11-17(18)23-19(25)13-27-16-6-8-22-9-7-16/h4-9,11,14H,2-3,10,12-13H2,1H3,(H2,21,26)(H,23,25)
• InChIKey: OALFZLJFSZMBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylpiperidin-1-yl)-3-[2-(pyridin-4-ylsulfanyl)acetamido]benzamide
• IUPAC Traditional name: 4-(3-methylpiperidin-1-yl)-3-[2-(pyridin-4-ylsulfanyl)acetamido]benzamide
• Synonyms: 4-(3-methylpiperidin-1-yl)-3-{[(pyridin-4-ylthio)acetyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0552568
• LogD (pH = 7.4): 2.1572554
• Log P: 2.1587648
• Molar Refractivity: 111.2901 cm^3
• Polarizability: 41.244045 Å^3
• Polar Surface Area: 88.32 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: 2.67
• LOG S: -4.28
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6