1'-(1,3-benzothiazole-6-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase ID: 521760
• Molecular Formular: C21H20N2OS
• Molecular Mass: 348.4613
• Monoisotopic Mass: 348.12963427
• SMILES: C(=O)(N1CCC2(c3c(CC2)cccc3)CC1)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H20N2OS/c24-20(16-5-6-18-19(13-16)25-14-22-18)23-11-9-21(10-12-23)8-7-15-3-1-2-4-17(15)21/h1-6,13-14H,7-12H2
• InChIKey: KZGSTFBJSTZPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1,3-benzothiazole-6-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-(1,3-benzothiazole-6-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• Synonyms: 1'-(1,3-benzothiazol-6-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0323224
• LogD (pH = 7.4): 4.032395
• Log P: 4.032396
• Molar Refractivity: 100.5002 cm^3
• Polarizability: 39.4175 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -4.69
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1