5-({2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 841495
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c1(c2n(Cc3cc4[nH]c(=O)[nH]c4cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)Cn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C18H20N8O/c27-18-21-14-2-1-12(9-15(14)22-18)10-25-8-7-20-17(25)16-11-26(24-23-16)13-3-5-19-6-4-13/h1-2,7-9,11,13,19H,3-6,10H2,(H2,21,22,27)
• InChIKey: VNMJLRWGIUZOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}methyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]methyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.746459
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2082174
• LogD (pH = 7.4): -1.5327548
• Log P: 1.0764515
• Molar Refractivity: 124.6053 cm^3
• Polarizability: 38.082886 Å^3
• Polar Surface Area: 101.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.38
• LOG S: -2.84
• Polar Surface Area: 109.21 Å^2
• Rotatable Bonds: 4