2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 532716
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C2CN(C(=O)COCc3nc4c([nH]3)cc(cc4)C)CCC2)n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H25N5O2/c1-14-5-6-16-17(10-14)23-18(22-16)12-27-13-19(26)25-8-3-4-15(11-25)20-21-7-9-24(20)2/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H,22,23)
• InChIKey: MQMKMNZRDVPQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 6-methyl-2-({2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethoxy}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.66
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.70090157
• LogD (pH = 7.4): 1.4617143
• Log P: 1.4941418
• Molar Refractivity: 102.5384 cm^3
• Polarizability: 40.474514 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.399742
• H Acceptors: 4