(1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase ID: 316373
• Molecular Formular: C21H32N4O3S
• Molecular Mass: 420.56878
• Monoisotopic Mass: 420.2195119
• SMILES: c1(n(c(cn1)CN1CCC(C(c2ncccc2)O)CC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C21H32N4O3S/c1-3-5-12-25-18(15-23-21(25)29(27,28)4-2)16-24-13-9-17(10-14-24)20(26)19-8-6-7-11-22-19/h6-8,11,15,17,20,26H,3-5,9-10,12-14,16H2,1-2H3
• InChIKey: HAQQCCQLLXQXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC Traditional name: (1-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• Synonyms: (1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5520525
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5746552
• LogD (pH = 7.4): 1.8710778
• Log P: 1.8761936
• Molar Refractivity: 114.5669 cm^3
• Polarizability: 45.273457 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.57
• LOG S: -2.68
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6