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

• ChemBase ID: 750704
• Molecular Formular: C18H19FN4S
• Molecular Mass: 342.4336632
• Monoisotopic Mass: 342.13144585
• SMILES: c12c(nsn1)ccc(c2)CN1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H19FN4S/c19-14-3-1-4-15(10-14)20-16-5-2-8-23(12-16)11-13-6-7-17-18(9-13)22-24-21-17/h1,3-4,6-7,9-10,16,20H,2,5,8,11-12H2
• InChIKey: GSIQZZLFSWRGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.984606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6153915
• LogD (pH = 7.4): 3.3569133
• Log P: 3.9410372
• Molar Refractivity: 96.7935 cm^3
• Polarizability: 37.018677 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: 4.46
• LOG S: -4.05
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4