5-methyl-2-{1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 377507
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(c2nc3c([nH]2)ccc(c3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C21H26N6O2/c1-14-4-5-17-18(11-14)23-20(22-17)15-6-8-26(9-7-15)21(28)19-13-27(25-24-19)12-16-3-2-10-29-16/h4-5,11,13,15-16H,2-3,6-10,12H2,1H3,(H,22,23)
• InChIKey: SCDAZAIHFYUCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-{1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-{1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• Synonyms: 5-methyl-2-(1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9031265
• LogD (pH = 7.4): 2.3059912
• Log P: 2.3151083
• Molar Refractivity: 120.2615 cm^3
• Polarizability: 42.34832 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.09
• LOG S: -5.83
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4