3-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-1,2-benzothiazole

• ChemBase ID: 522328
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(nsc2c1cccc2)N1CCN(C(=O)C2CN(C(C)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C20H28N4OS/c1-15(2)24-9-5-6-16(14-24)20(25)23-12-10-22(11-13-23)19-17-7-3-4-8-18(17)26-21-19/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: CPUWZBBFIKXCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-1,2-benzothiazole
• IUPAC Traditional name: 3-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• Synonyms: 3-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}-1,2-benzisothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17112114
• LogD (pH = 7.4): 1.0607787
• Log P: 3.2308736
• Molar Refractivity: 108.0364 cm^3
• Polarizability: 41.969334 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.26
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3