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

• ChemBase ID: 535421
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: N1(C(=O)c2cc3scnc3cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C18H17N3OS/c22-18(13-7-8-15-17(11-13)23-12-20-15)21-10-4-2-6-16(21)14-5-1-3-9-19-14/h1,3,5,7-9,11-12,16H,2,4,6,10H2
• InChIKey: KHUFVXLYEYQULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.047723
• LogD (pH = 7.4): 3.0618756
• Log P: 3.0620592
• Molar Refractivity: 89.8213 cm^3
• Polarizability: 35.630054 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