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

• ChemBase ID: 840417
• Molecular Formular: C19H19N5S2
• Molecular Mass: 381.51766
• Monoisotopic Mass: 381.10818763
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cc3c(nsn3)cc2)CCC1
• Canonical SMILES: C1CC(NCc2ccc3c(c2)nsn3)CN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N5S2/c1-2-6-18-16(5-1)21-19(25-18)24-9-3-4-14(12-24)20-11-13-7-8-15-17(10-13)23-26-22-15/h1-2,5-8,10,14,20H,3-4,9,11-12H2
• InChIKey: GQYHHZASJSJYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7638534
• LogD (pH = 7.4): 3.0888467
• Log P: 4.875029
• Molar Refractivity: 106.0612 cm^3
• Polarizability: 42.658497 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -4.96
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4