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

• ChemBase ID: 793841
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H28N4O2S/c1-16-12-19(29-2)7-9-20(16)24-23(28)10-6-17-4-3-11-27(14-17)15-18-5-8-21-22(13-18)26-30-25-21/h5,7-9,12-13,17H,3-4,6,10-11,14-15H2,1-2H3,(H,24,28)
• InChIKey: IHFQPCGZRFYXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.988184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1015167
• LogD (pH = 7.4): 3.871686
• Log P: 4.6325583
• Molar Refractivity: 122.3458 cm^3
• Polarizability: 47.233433 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.92
• LOG S: -4.82