2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 792953
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c12c(nsn1)ccc(c2)CN1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H25N5OS/c24-18(23-6-2-1-3-7-23)14-22-10-8-21(9-11-22)13-15-4-5-16-17(12-15)20-25-19-16/h4-5,12H,1-3,6-11,13-14H2
• InChIKey: QXWILTYIYLOCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• Synonyms: 5-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}methyl)-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3983781
• LogD (pH = 7.4): 1.7383229
• Log P: 1.8741502
• Molar Refractivity: 100.9754 cm^3
• Polarizability: 39.68976 Å^3
• Polar Surface Area: 52.57 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: 1.68
• LOG S: -3.26
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4