3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 566727
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCN(CC1)c1ncccc1C)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-16-5-4-9-22-21(16)25-13-11-24(12-14-25)20(28)8-10-26-18-7-3-2-6-17(18)23-19(26)15-27/h2-7,9,27H,8,10-15H2,1H3
• InChIKey: SQAVBDGLJMJHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: (1-{3-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-1H-benzimidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5637012
• LogD (pH = 7.4): 1.6571109
• Log P: 1.7728486
• Molar Refractivity: 108.1541 cm^3
• Polarizability: 42.071484 Å^3
• Polar Surface Area: 74.49 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: 1.76
• LOG S: -3.47
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5