6-fluoro-2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 603026
• 分子式: C24H30FN5O
• 平均质量: 423.5263032
• 单一同位素质量: 423.24343883
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C24H30FN5O/c1-31-23-7-3-2-6-22(23)30-13-11-29(12-14-30)19-5-4-10-28(16-19)17-24-26-20-9-8-18(25)15-21(20)27-24/h2-3,6-9,15,19H,4-5,10-14,16-17H2,1H3,(H,26,27)
• InChIKey: AHQCHUQZXINDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-3H-1,3-benzodiazole
• 别名: 6-fluoro-2-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.080762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79860955
• LogD (pH = 7.4): 2.6686244
• Log P: 3.4815466
• 摩尔折射率: 121.2967 cm^3
• 极化性: 47.55946 Å^3
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.82
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 4