2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 326457
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O/c1-2-22-11-9-19-17(22)13-6-5-10-23(12-13)18(24)16-20-14-7-3-4-8-15(14)21-16/h3-4,7-9,11,13H,2,5-6,10,12H2,1H3,(H,20,21)
• InChIKey: KZUVIIKJTXFEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.788109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2765363
• LogD (pH = 7.4): 1.9013859
• Log P: 1.9457297
• Molar Refractivity: 92.0005 cm^3
• Polarizability: 35.9779 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -2.81
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3