5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 408051
• Molecular Formular: C22H27N5S
• Molecular Mass: 393.54828
• Monoisotopic Mass: 393.19871689
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H27N5S/c1-2-5-19(6-3-1)26-11-13-27(14-12-26)20-7-4-10-25(17-20)16-18-8-9-21-22(15-18)24-28-23-21/h1-3,5-6,8-9,15,20H,4,7,10-14,16-17H2
• InChIKey: YMJYIRXHOMIVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2249256
• LogD (pH = 7.4): 3.0076227
• Log P: 4.2807207
• Molar Refractivity: 116.862 cm^3
• Polarizability: 45.559753 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -2.85
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4