3-[4-(2-oxo-2,3-dihydro-1H-indol-1-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 742405
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: N1(C(=O)Cc2c1cccc2)C1CCN(CCC(=O)Nc2nccs2)CC1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCC(CC1)N1C(=O)Cc2c1cccc2
• InChI: InChI=1S/C19H22N4O2S/c24-17(21-19-20-8-12-26-19)7-11-22-9-5-15(6-10-22)23-16-4-2-1-3-14(16)13-18(23)25/h1-4,8,12,15H,5-7,9-11,13H2,(H,20,21,24)
• InChIKey: AYUPGNXUVTYRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-oxo-2,3-dihydro-1H-indol-1-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[4-(2-oxo-3H-indol-1-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[4-(2-oxo-2,3-dihydro-1H-indol-1-yl)piperidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0522447
• LogD (pH = 7.4): 0.71582615
• Log P: 1.4552631
• Molar Refractivity: 101.8949 cm^3
• Polarizability: 38.603172 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.21
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5