2-{1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 360611
• Molecular Formular: C24H24N6O3
• Molecular Mass: 444.48576
• Monoisotopic Mass: 444.19098866
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H24N6O3/c31-24(29-11-9-16(10-12-29)23-25-18-5-1-2-6-19(18)26-23)20-14-30(28-27-20)13-17-15-32-21-7-3-4-8-22(21)33-17/h1-8,14,16-17H,9-13,15H2,(H,25,26)
• InChIKey: QZSTUFHHWXAXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.75532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5495412
• LogD (pH = 7.4): 2.754272
• Log P: 2.7577183
• Molar Refractivity: 131.6822 cm^3
• Polarizability: 47.16073 Å^3
• Polar Surface Area: 98.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.96
• LOG S: -6.45
• Polar Surface Area: 98.16 Å^2
• Rotatable Bonds: 4