1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 751441
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: c1(C2CN(C(=O)CCc3sccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CCc1cccs1)C
• InChI: InChI=1S/C20H30N4OS/c1-22(2)11-5-13-23-14-10-21-20(23)17-6-3-12-24(16-17)19(25)9-8-18-7-4-15-26-18/h4,7,10,14-15,17H,3,5-6,8-9,11-13,16H2,1-2H3
• InChIKey: ZPPXTHHTTDOLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-3-(thiophen-2-yl)propan-1-one
• Synonyms: N,N-dimethyl-3-(2-{1-[3-(2-thienyl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7419404
• LogD (pH = 7.4): 0.07148904
• Log P: 2.3413384
• Molar Refractivity: 107.445 cm^3
• Polarizability: 41.25089 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.8
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8