2-(2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase编号: 819959
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H28N6O/c1-2-26-10-7-17-19(23-15-22-17)21(26)8-11-25(12-9-21)20-24-16-5-3-4-6-18(16)27(20)13-14-28/h3-6,15,28H,2,7-14H2,1H3,(H,22,23)
• InChIKey: JXBMQEHMEAZIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(2-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-1,3-benzodiazol-1-yl)ethanol
• 别名: 2-[2-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-1H-benzimidazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.954029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7952015
• LogD (pH = 7.4): 1.0922744
• Log P: 1.6157963
• 摩尔折射率: 110.6416 cm^3
• 极化性: 42.970547 Å^3
• 极化表面积: 73.21 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: 2
• Log P: 2.27
• LOG S: -2.9
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4