3-(1-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)propan-1-ol

• ChemBase ID: 515397
• Molecular Formular: C23H35N3O3S
• Molecular Mass: 433.6073
• Monoisotopic Mass: 433.239913
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1C(CCCO)CCCC1)Cc1ccccc1
• Canonical SMILES: OCCCC1CCCCN1Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C23H35N3O3S/c1-19(2)18-30(28,29)23-24-15-22(26(23)16-20-9-4-3-5-10-20)17-25-13-7-6-11-21(25)12-8-14-27/h3-5,9-10,15,19,21,27H,6-8,11-14,16-18H2,1-2H3
• InChIKey: DRSVXZWUYRQRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-{[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• Synonyms: 3-(1-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.754368
• LogD (pH = 7.4): 3.3652964
• Log P: 3.3827274
• Molar Refractivity: 121.6949 cm^3
• Polarizability: 48.00702 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.58
• LOG S: -3.59
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 9