1-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 778282
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2nc(sc2)CCC)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-2-5-17-20-15(12-26-17)18(24)22-10-8-13(9-11-22)23-16-7-4-3-6-14(16)21-19(23)25/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,21,25)
• InChIKey: HCLRONJUFHEZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6110938
• LogD (pH = 7.4): 2.6110947
• Log P: 2.611096
• Molar Refractivity: 102.0085 cm^3
• Polarizability: 37.93646 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -3.19
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4