5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 723416
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(C(=O)C2CN(Cc3cc4c(nsn4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H19N5OS/c1-21-8-6-18-17(21)16(23)13-3-2-7-22(11-13)10-12-4-5-14-15(9-12)20-24-19-14/h4-6,8-9,13H,2-3,7,10-11H2,1H3
• InChIKey: TZGCYTNRBPUXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.794359
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7651474
• LogD (pH = 7.4): 2.2905354
• Log P: 2.5242796
• Molar Refractivity: 94.4568 cm^3
• Polarizability: 36.709587 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.55
• LOG S: -2.0
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4