N-(2-methyl-1,3-benzothiazol-6-yl)-3-(pyridine-3-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 736915
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: C(=O)(N1CC(C(=O)c2cnccc2)CCC1)Nc1cc2sc(nc2cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccnc1)Nc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C20H20N4O2S/c1-13-22-17-7-6-16(10-18(17)27-13)23-20(26)24-9-3-5-15(12-24)19(25)14-4-2-8-21-11-14/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H,23,26)
• InChIKey: ZGWBTGATJYSLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-6-yl)-3-(pyridine-3-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-6-yl)-3-(pyridine-3-carbonyl)piperidine-1-carboxamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-6-yl)-3-(pyridin-3-ylcarbonyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.344872
• LogD (pH = 7.4): 2.3535256
• Log P: 2.3536382
• Molar Refractivity: 104.7906 cm^3
• Polarizability: 40.622387 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.54
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3