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

• ChemBase ID: 389783
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(N2CCC(NC(Cc3scnc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O3S/c1-17(12-22-14-26-15-33-22)27-20-8-10-29(11-9-20)21-5-3-19(4-6-21)28-25(30)18-2-7-23-24(13-18)32-16-31-23/h2-7,13-15,17,20,27H,8-12,16H2,1H3,(H,28,30)
• InChIKey: PPVJJLSMUSRJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646161
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.45124507
• LogD (pH = 7.4): 1.3338703
• Log P: 3.6611078
• Molar Refractivity: 130.8327 cm^3
• Polarizability: 49.36471 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.7
• LOG S: -4.72
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7