3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 738297
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H29N5OS/c1-23-9-11-25(12-10-23)20(26)7-5-16-3-2-8-24(14-16)15-17-4-6-18-19(13-17)22-27-21-18/h4,6,13,16H,2-3,5,7-12,14-15H2,1H3
• InChIKey: IXEGGBQDPYIALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: 5-({3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7660116
• LogD (pH = 7.4): 1.4063427
• Log P: 2.3300352
• Molar Refractivity: 110.2298 cm^3
• Polarizability: 43.37398 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -0.95
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5