N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine

• ChemBase ID: 431546
• Molecular Formular: C21H24N4S
• Molecular Mass: 364.50706
• Monoisotopic Mass: 364.17216779
• SMILES: c12c(nsn1)ccc(c2)CNC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: C1CC(NCc2ccc3c(c2)nsn3)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4S/c1-2-5-17-12-19(11-16(17)4-1)25-9-3-6-18(14-25)22-13-15-7-8-20-21(10-15)24-26-23-20/h1-2,4-5,7-8,10,18-19,22H,3,6,9,11-14H2
• InChIKey: VRRBTBLLRQBVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7532274
• LogD (pH = 7.4): 2.1613145
• Log P: 4.2722225
• Molar Refractivity: 107.3661 cm^3
• Polarizability: 42.427338 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: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -3.86
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4