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

• ChemBase ID: 737773
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H19N3O2S/c23-19(14-6-7-17-18(10-14)25-13-21-17)22-9-3-5-16(11-22)24-12-15-4-1-2-8-20-15/h1-2,4,6-8,10,13,16H,3,5,9,11-12H2
• InChIKey: KBDCWUQLRNWJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.410113
• LogD (pH = 7.4): 2.4182215
• Log P: 2.418326
• Molar Refractivity: 96.1887 cm^3
• Polarizability: 38.161983 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -1.25
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4