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

• ChemBase编号: 416549
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H33N5O/c1-27-24-8-4-3-7-23(24)26-25(27)19-28-13-5-6-21(18-28)30-16-14-29(15-17-30)20-9-11-22(31-2)12-10-20/h3-4,7-12,21H,5-6,13-19H2,1-2H3
• InChIKey: OTTLISISSFSICC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6723736
• LogD (pH = 7.4): 2.5119283
• Log P: 3.562521
• 摩尔折射率: 125.977 cm^3
• 极化性: 49.711037 Å^3
• 极化表面积: 36.77 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: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.15
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 4