1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,4-difluorophenyl)piperidin-3-amine

• ChemBase ID: 758652
• Molecular Formular: C18H18F2N4S
• Molecular Mass: 360.4241264
• Monoisotopic Mass: 360.12202404
• SMILES: c12c(nsn1)ccc(c2)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1cc(ccc1F)NC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H18F2N4S/c19-15-5-4-13(9-16(15)20)21-14-2-1-7-24(11-14)10-12-3-6-17-18(8-12)23-25-22-17/h3-6,8-9,14,21H,1-2,7,10-11H2
• InChIKey: KGPZVMBDSWWOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,4-difluorophenyl)piperidin-3-amine
• Synonyms: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(3,4-difluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.870097
• LogD (pH = 7.4): 3.584696
• Log P: 4.083739
• Molar Refractivity: 97.0099 cm^3
• Polarizability: 36.695896 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.64
• LOG S: -4.4
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4