5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 861741
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: N1(C(=O)c2cc3ncsc3cc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C17H22N2O2S/c1-21-9-3-5-13-4-2-8-19(11-13)17(20)14-6-7-16-15(10-14)18-12-22-16/h6-7,10,12-13H,2-5,8-9,11H2,1H3
• InChIKey: UHAGNAVYFHFMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-1,3-benzothiazole
• Synonyms: 5-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7223654
• LogD (pH = 7.4): 2.722388
• Log P: 2.7223883
• Molar Refractivity: 88.496 cm^3
• Polarizability: 34.992004 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.42
• LOG S: -2.73
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5