5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 472517
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c12c(nsn1)ccc(c2)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H20N4OS/c1-3-15(10-19-7-1)13-23-16-4-2-8-22(12-16)11-14-5-6-17-18(9-14)21-24-20-17/h1,3,5-7,9-10,16H,2,4,8,11-13H2
• InChIKey: YFBLTJVZELUQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8407342
• LogD (pH = 7.4): 2.558039
• Log P: 2.9836614
• Molar Refractivity: 95.7935 cm^3
• Polarizability: 37.86068 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.24
• LOG S: -1.29
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5