5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 528627
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(c3n(ccn3)CCOC)CC1)cc2)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H25N5O2/c1-14-22-17-4-3-16(13-18(17)23-14)20(26)25-8-5-15(6-9-25)19-21-7-10-24(19)11-12-27-2/h3-4,7,10,13,15H,5-6,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: QWLZLHDGDMLFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.204132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1769096
• LogD (pH = 7.4): 1.096899
• Log P: 1.1315585
• Molar Refractivity: 103.4129 cm^3
• Polarizability: 40.261406 Å^3
• Polar Surface Area: 76.04 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: -0.06
• LOG S: -3.14
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5