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编号: 360611
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 2-{1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.75532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5495412
• LogD (pH = 7.4): 2.754272
• Log P: 2.7577183
• 摩尔折射率: 131.6822 cm^3
• 极化性: 47.16073 Å^3
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -6.45
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 4