2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 335721
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2n(ccn2)CCOC)CCCC1
• Canonical SMILES: COCCn1ccnc1CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N5O/c1-25-13-12-23-11-9-20-18(23)14-24-10-5-4-8-17(24)19-21-15-6-2-3-7-16(15)22-19/h2-3,6-7,9,11,17H,4-5,8,10,12-14H2,1H3,(H,21,22)
• InChIKey: HNZCGQJUFOZJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-2-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4067397
• LogD (pH = 7.4): 2.16537
• Log P: 2.1922598
• Molar Refractivity: 97.5601 cm^3
• Polarizability: 39.042664 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -2.6
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6