6-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 565005
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: N1(C(=O)c2cc3scnc3cc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C18H17N3OS/c22-18(13-6-7-15-17(10-13)23-12-20-15)21-9-2-1-5-16(21)14-4-3-8-19-11-14/h3-4,6-8,10-12,16H,1-2,5,9H2
• InChIKey: YXISONAJVNXZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,3-benzothiazole
• Synonyms: 6-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7597382
• LogD (pH = 7.4): 2.8274443
• Log P: 2.828398
• Molar Refractivity: 90.2684 cm^3
• Polarizability: 35.62912 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.31
• LOG S: -1.38
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2