4-(1H-imidazol-1-ylmethyl)-1-[(4-methanesulfonylphenyl)methyl]piperidin-4-ol

• ChemBase ID: 569338
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(Cn3cncc3)(CC2)O)cc1)C
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C)Cn1cncc1
• InChI: InChI=1S/C17H23N3O3S/c1-24(22,23)16-4-2-15(3-5-16)12-19-9-6-17(21,7-10-19)13-20-11-8-18-14-20/h2-5,8,11,14,21H,6-7,9-10,12-13H2,1H3
• InChIKey: NQVWLOHRNVXQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-[(4-methanesulfonylphenyl)methyl]piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-[(4-methanesulfonylphenyl)methyl]piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[4-(methylsulfonyl)benzyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2651324
• LogD (pH = 7.4): -0.18699399
• Log P: -0.09629365
• Molar Refractivity: 94.1587 cm^3
• Polarizability: 36.950405 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.95
• LOG S: 0.07
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5