3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

• ChemBase ID: 340551
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H26N4O2S/c1-24-11-8-19-18(23)5-3-14-6-9-22(10-7-14)13-15-2-4-16-17(12-15)21-25-20-16/h2,4,12,14H,3,5-11,13H2,1H3,(H,19,23)
• InChIKey: KBMPBZKPPVJXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• Synonyms: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7396345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53197676
• LogD (pH = 7.4): 1.2418624
• Log P: 2.1343105
• Molar Refractivity: 100.4035 cm^3
• Polarizability: 39.585358 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -2.64
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7