3-methyl-1-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)butan-1-ol

• ChemBase ID: 572051
• Molecular Formular: C17H31N3O
• Molecular Mass: 293.44754
• Monoisotopic Mass: 293.24671263
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1nccn1C(C)C)O)C
• InChI: InChI=1S/C17H31N3O/c1-13(2)11-16(21)15-5-8-19(9-6-15)12-17-18-7-10-20(17)14(3)4/h7,10,13-16,21H,5-6,8-9,11-12H2,1-4H3
• InChIKey: CHQJVBAYBQNFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)butan-1-ol
• IUPAC Traditional name: 1-{1-[(1-isopropylimidazol-2-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• Synonyms: 1-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6758173
• LogD (pH = 7.4): 2.090794
• Log P: 2.3157437
• Molar Refractivity: 87.5813 cm^3
• Polarizability: 34.261147 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -2.54
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6