2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 593914
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-2-24-12-9-21-20(24)15-7-10-25(11-8-15)19(26)14-27-13-18-22-16-5-3-4-6-17(16)23-18/h3-6,9,12,15H,2,7-8,10-11,13-14H2,1H3,(H,22,23)
• InChIKey: MRQMVJYZSVQJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-({2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethoxy}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.186101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42755136
• LogD (pH = 7.4): 1.1497726
• Log P: 1.181621
• Molar Refractivity: 102.3998 cm^3
• Polarizability: 40.553493 Å^3
• Polar Surface Area: 76.04 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: 2.12
• LOG S: -3.69
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6