(2S)-1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-methyl-2-(propan-2-yl)piperazine

• ChemBase ID: 686384
• Molecular Formular: C22H40N4O3S
• Molecular Mass: 440.643
• Monoisotopic Mass: 440.28211216
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1[C@H](CN(CC1)C)C(C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCN(C[C@@H]1C(C)C)C
• InChI: InChI=1S/C22H40N4O3S/c1-18(2)21-16-24(3)10-11-25(21)15-20-14-23-22(26(20)12-13-29-4)30(27,28)17-19-8-6-5-7-9-19/h14,18-19,21H,5-13,15-17H2,1-4H3/t21-/m1/s1
• InChIKey: GQXOEGVNWSZLES-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-methyl-2-(propan-2-yl)piperazine
• IUPAC Traditional name: (2S)-1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-isopropyl-4-methylpiperazine
• Synonyms: (2S)-1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-isopropyl-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2227899
• LogD (pH = 7.4): 2.6563098
• Log P: 2.8350952
• Molar Refractivity: 121.9766 cm^3
• Polarizability: 48.497356 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.82
• LOG S: -0.91
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7