1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 379219
• Molecular Formular: C18H31N3O3S
• Molecular Mass: 369.52204
• Monoisotopic Mass: 369.20861287
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1CCC(CC1)O)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCC(CC1)O
• InChI: InChI=1S/C18H31N3O3S/c1-2-3-9-21-16(13-20-10-7-17(22)8-11-20)12-19-18(21)25(23,24)14-15-5-4-6-15/h12,15,17,22H,2-11,13-14H2,1H3
• InChIKey: ITAQZNJFXIXZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]piperidin-4-ol
• Synonyms: 1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.8
• LOG S: -2.23
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 1.3202845
• LogD (pH = 7.4): 1.481211
• Log P: 1.4837021
• Molar Refractivity: 99.8645 cm^3
• Polarizability: 39.544567 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.179252
• H Acceptors: 5
• H Donor: 1