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

• ChemBase ID: 378628
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H24N4OS/c26-21(22-18-4-2-1-3-5-18)9-7-16-10-12-25(13-11-16)15-17-6-8-19-20(14-17)24-27-23-19/h1-6,8,14,16H,7,9-13,15H2,(H,22,26)
• InChIKey: JEKGYONNQPAANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5325673
• LogD (pH = 7.4): 3.3064063
• Log P: 4.1988544
• Molar Refractivity: 110.9184 cm^3
• Polarizability: 42.958767 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -4.47
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6