N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 711351
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H24N4OS/c1-20-10-4-3-5-14(20)7-9-17(22)21(2)12-13-6-8-15-16(11-13)19-23-18-15/h6,8,11,14H,3-5,7,9-10,12H2,1-2H3
• InChIKey: YKWQURMOFXNLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7431165
• LogD (pH = 7.4): 0.6213678
• Log P: 2.6124716
• Molar Refractivity: 94.0499 cm^3
• Polarizability: 37.050034 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -4.0
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5