1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine

• ChemBase ID: 331003
• Molecular Formular: C22H37N3O3S
• Molecular Mass: 423.61248
• Monoisotopic Mass: 423.25556306
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)COC)CC1CCCCC1
• Canonical SMILES: COCC1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C22H37N3O3S/c1-28-16-19-9-11-24(12-10-19)15-21-13-23-22(29(26,27)17-20-7-8-20)25(21)14-18-5-3-2-4-6-18/h13,18-20H,2-12,14-17H2,1H3
• InChIKey: PNGFHBISDXVELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 46.244434 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4990659
• LogD (pH = 7.4): 2.9239495
• Log P: 2.933245
• Molar Refractivity: 116.7041 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 0
• Log P: 3.5
• LOG S: -2.62