1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase ID: 559492
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: c1(C2CN(C(=O)CSCCN3CCCC3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CSCCN1CCCC1
• InChI: InChI=1S/C18H30N4OS/c1-2-21-11-7-19-18(21)16-6-5-10-22(14-16)17(23)15-24-13-12-20-8-3-4-9-20/h7,11,16H,2-6,8-10,12-15H2,1H3
• InChIKey: VRQOFXDNUQHZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5935795
• LogD (pH = 7.4): -0.30498785
• Log P: 1.2060834
• Molar Refractivity: 101.1858 cm^3
• Polarizability: 39.025486 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -3.58
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7