N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 816368
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: n1c(scc1CNC(=O)C(N1CCCC1)c1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4OS/c27-22(21(26-11-4-5-12-26)18-9-6-10-23-14-18)24-15-19-16-28-20(25-19)13-17-7-2-1-3-8-17/h1-3,6-10,14,16,21H,4-5,11-13,15H2,(H,24,27)
• InChIKey: HRUQUGSOYYMIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.157799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1595465
• LogD (pH = 7.4): 2.4968715
• Log P: 2.631583
• Molar Refractivity: 110.995 cm^3
• Polarizability: 43.03946 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -2.67
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7