1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenylpiperazine

• ChemBase ID: 557333
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)c1ccccc1)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(CC2)c2ccccc2)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H30N4O3S/c1-28-14-13-25-20(15-22-21(25)29(26,27)17-18-7-8-18)16-23-9-11-24(12-10-23)19-5-3-2-4-6-19/h2-6,15,18H,7-14,16-17H2,1H3
• InChIKey: WUUQGBOMBJGQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenylpiperazine
• IUPAC Traditional name: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-phenylpiperazine
• Synonyms: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0163276
• LogD (pH = 7.4): 2.0874527
• Log P: 2.088439
• Molar Refractivity: 115.2577 cm^3
• Polarizability: 44.820393 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: 6
• H Donor: 0
• Log P: 1.68
• LOG S: -1.95
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8