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

• ChemBase ID: 791580
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H28N4O2S/c1-29-20-6-2-4-18(12-20)14-24-23(28)10-8-17-5-3-11-27(15-17)16-19-7-9-21-22(13-19)26-30-25-21/h2,4,6-7,9,12-13,17H,3,5,8,10-11,14-16H2,1H3,(H,24,28)
• InChIKey: QJVDEYDRUXNNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5796795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.295
• LogD (pH = 7.4): 3.0651693
• Log P: 3.8260415
• Molar Refractivity: 120.3588 cm^3
• Polarizability: 47.319626 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: 3.7
• LOG S: -4.08
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7