4-{[2-(1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol

• ChemBase ID: 452390
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(c2n(CC3(CCN(CC3)C)O)ccn2)nc2c([nH]1)cccc2
• Canonical SMILES: CN1CCC(CC1)(O)Cn1ccnc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5O/c1-21-9-6-17(23,7-10-21)12-22-11-8-18-16(22)15-19-13-4-2-3-5-14(13)20-15/h2-5,8,11,23H,6-7,9-10,12H2,1H3,(H,19,20)
• InChIKey: MKLZXJHGYYUEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-{[2-(1H-1,3-benzodiazol-2-yl)imidazol-1-yl]methyl}-1-methylpiperidin-4-ol
• Synonyms: 4-{[2-(1H-benzimidazol-2-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.169391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.089492
• LogD (pH = 7.4): -0.33556506
• Log P: 0.8096353
• Molar Refractivity: 109.52 cm^3
• Polarizability: 35.286655 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -1.97
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3