3-(1-ethyl-1H-imidazol-2-yl)-1-[(4-methoxypiperidin-1-yl)sulfonyl]piperidine

• ChemBase ID: 600657
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CC)CCC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C16H28N4O3S/c1-3-18-12-8-17-16(18)14-5-4-9-20(13-14)24(21,22)19-10-6-15(23-2)7-11-19/h8,12,14-15H,3-7,9-11,13H2,1-2H3
• InChIKey: GZVDEAFNUUCENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(4-methoxypiperidin-1-yl)sulfonyl]piperidine
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-1-(4-methoxypiperidin-1-ylsulfonyl)piperidine
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(4-methoxy-1-piperidinyl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.79316694
• LogD (pH = 7.4): -0.15372995
• Log P: -0.12472519
• Molar Refractivity: 93.5869 cm^3
• Polarizability: 37.11272 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.76
• LOG S: -2.46
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3