(2-{2-[1-(1H-1,3-benzodiazole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase ID: 822814
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)13-14-25-12-9-21-19(25)15-7-10-26(11-8-15)20(27)18-22-16-5-3-4-6-17(16)23-18/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: JSRQGMFJOQEBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[1-(1H-1,3-benzodiazole-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2-[1-(1H-1,3-benzodiazole-2-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• Synonyms: (2-{2-[1-(1H-benzimidazol-2-ylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.546111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0448515
• LogD (pH = 7.4): -0.09480305
• Log P: 0.8501912
• Molar Refractivity: 105.425 cm^3
• Polarizability: 41.18989 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.76
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5