N-{[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 419922
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: c12n(c(c(n1)C)CN1CC(CNC(=O)c3cc4c(OCO4)cc3)CCC1)ccs2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H24N4O3S/c1-14-17(25-7-8-29-21(25)23-14)12-24-6-2-3-15(11-24)10-22-20(26)16-4-5-18-19(9-16)28-13-27-18/h4-5,7-9,15H,2-3,6,10-13H2,1H3,(H,22,26)
• InChIKey: WSWIGVMBFVSGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5372414
• LogD (pH = 7.4): 1.2075315
• Log P: 1.7956086
• Molar Refractivity: 122.5063 cm^3
• Polarizability: 42.350048 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.39
• LOG S: -4.04
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5