3-(2-amino-1,3-thiazol-4-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 695342
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCc2nc(sc2)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CCc1csc(n1)N
• InChI: InChI=1S/C19H23N5OS/c1-12-3-2-4-15-17(12)23-18(22-15)13-7-9-24(10-8-13)16(25)6-5-14-11-26-19(20)21-14/h2-4,11,13H,5-10H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: GJWKDKOMYBWBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-{3-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8598857
• LogD (pH = 7.4): 2.2683997
• Log P: 2.2764516
• Molar Refractivity: 102.7291 cm^3
• Polarizability: 40.11538 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.92
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4