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

• ChemBase编号: 794561
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CCn1c(CN2CCC3(CC2)N(C)CCc2c3nc[nH]2)nc2c1cccc2
• InChI: InChI=1S/C21H28N6/c1-3-27-18-7-5-4-6-16(18)24-19(27)14-26-12-9-21(10-13-26)20-17(22-15-23-20)8-11-25(21)2/h4-7,15H,3,8-14H2,1-2H3,(H,22,23)
• InChIKey: CONADCLPPHWQJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7608236
• LogD (pH = 7.4): 0.756869
• Log P: 1.5281676
• 摩尔折射率: 108.3171 cm^3
• 极化性: 42.76999 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.97
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3