5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 438505
• Molecular Formular: C20H20ClN3O2S
• Molecular Mass: 401.9097
• Monoisotopic Mass: 401.09647558
• SMILES: c12c(nsn1)ccc(c2)CN1CC(C(=O)c2c(ccc(c2)Cl)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc2c(c1)nsn2)Cl
• InChI: InChI=1S/C20H20ClN3O2S/c1-26-19-7-5-15(21)10-16(19)20(25)14-3-2-8-24(12-14)11-13-4-6-17-18(9-13)23-27-22-17/h4-7,9-10,14H,2-3,8,11-12H2,1H3
• InChIKey: SQBGNZLTTKHUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl](5-chloro-2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.863105
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.860208
• LogD (pH = 7.4): 4.303661
• Log P: 4.487902
• Molar Refractivity: 108.3961 cm^3
• Polarizability: 42.503563 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.94
• LOG S: -3.52
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4