1-(1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase ID: 452346
• Molecular Formular: C22H35N3O3S
• Molecular Mass: 421.5966
• Monoisotopic Mass: 421.239913
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(C(=O)C)CCC1)CC1CCCCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C22H35N3O3S/c1-17(26)20-8-5-11-24(14-20)15-21-12-23-22(29(27,28)16-19-9-10-19)25(21)13-18-6-3-2-4-7-18/h12,18-20H,2-11,13-16H2,1H3
• InChIKey: HGEPNYXNSCSXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.83599
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9215178
• LogD (pH = 7.4): 3.0678768
• Log P: 3.0701017
• Molar Refractivity: 115.1896 cm^3
• Polarizability: 45.628044 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.74
• LOG S: -2.31
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 8