5-fluoro-2-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 472220
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H29FN4O/c1-20(2,25-9-11-26-12-10-25)14-24-7-5-15(6-8-24)19-22-17-4-3-16(21)13-18(17)23-19/h3-4,13,15H,5-12,14H2,1-2H3,(H,22,23)
• InChIKey: CPZUCIACYVQGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-[1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-4-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.460059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4014634
• LogD (pH = 7.4): 0.13339739
• Log P: 2.5091922
• 摩尔折射率: 101.5025 cm^3
• 极化性: 40.440628 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.19
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4