N-[(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 570419
• Molecular Formular: C22H28N4O4S
• Molecular Mass: 444.54712
• Monoisotopic Mass: 444.1831264
• SMILES: c1(ncc(s1)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C22H28N4O4S/c27-21(17-3-4-19-20(10-17)30-15-29-19)23-11-16-2-1-5-25(13-16)14-18-12-24-22(31-18)26-6-8-28-9-7-26/h3-4,10,12,16H,1-2,5-9,11,13-15H2,(H,23,27)
• InChIKey: BORMWNAXNVUJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616135
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.26973677
• LogD (pH = 7.4): 1.5022038
• Log P: 2.289258
• Molar Refractivity: 118.5518 cm^3
• Polarizability: 45.20762 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -3.72
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 6