2-methyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 784134
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: n1c(sc2c1cc(C(=O)N1CC(OCc3cnccc3)CCC1)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H21N3O2S/c1-14-22-18-10-16(6-7-19(18)26-14)20(24)23-9-3-5-17(12-23)25-13-15-4-2-8-21-11-15/h2,4,6-8,10-11,17H,3,5,9,12-13H2,1H3
• InChIKey: QFOWKFDRRZPVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-benzothiazole
• Synonyms: 2-methyl-5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3995984
• LogD (pH = 7.4): 2.4590912
• Log P: 2.4599187
• Molar Refractivity: 101.1516 cm^3
• Polarizability: 39.915943 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: 1.29
• LOG S: -1.68
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4