3-(4-{[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)propanamide

• ChemBase ID: 444384
• Molecular Formular: C21H37N5O3S
• Molecular Mass: 439.61518
• Monoisotopic Mass: 439.26171107
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN1CCN(CCC(=O)N)CC1)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C21H37N5O3S/c1-2-3-10-26-18(17-25-14-12-24(13-15-25)11-9-20(22)27)16-23-21(26)30(28,29)19-7-5-4-6-8-19/h16,19H,2-15,17H2,1H3,(H2,22,27)
• InChIKey: FMISTCBFBOUABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)propanamide
• IUPAC Traditional name: 3-(4-{[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}piperazin-1-yl)propanamide
• Synonyms: 3-(4-{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.144642
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40675133
• LogD (pH = 7.4): 1.5652653
• Log P: 1.6471293
• Molar Refractivity: 119.1847 cm^3
• Polarizability: 47.186924 Å^3
• Polar Surface Area: 101.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.74
• LOG S: -0.49
• Polar Surface Area: 101.53 Å^2
• Rotatable Bonds: 8