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

• ChemBase ID: 659044
• Molecular Formular: C21H35N3O2S
• Molecular Mass: 393.5865
• Monoisotopic Mass: 393.24499838
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)C)CC1CCCCC1
• Canonical SMILES: CC1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H35N3O2S/c1-17-9-11-23(12-10-17)15-20-13-22-21(27(25,26)16-19-7-8-19)24(20)14-18-5-3-2-4-6-18/h13,17-19H,2-12,14-16H2,1H3
• InChIKey: UHWYZDMWKVSZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1840346
• LogD (pH = 7.4): 3.6384852
• Log P: 3.6488433
• Molar Refractivity: 110.1012 cm^3
• Polarizability: 43.703022 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.91
• LOG S: -2.96
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7