N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase ID: 747489
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: C(=O)(N1CCN(c2nccs2)CC1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C17H20N4OS/c22-16(19-15-6-2-4-13-3-1-5-14(13)15)20-8-10-21(11-9-20)17-18-7-12-23-17/h2,4,6-7,12H,1,3,5,8-11H2,(H,19,22)
• InChIKey: BGYLNHFMAWBEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4119892
• LogD (pH = 7.4): 3.4137087
• Log P: 3.4137309
• Molar Refractivity: 93.5026 cm^3
• Polarizability: 34.29675 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.9
• LOG S: -3.22
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2