1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 366108
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCc1ccncc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1ccncc1)nc[nH]2
• InChI: InChI=1S/C21H27N5O3/c1-29-14-19(28)26-11-6-17-20(24-15-23-17)21(26)7-12-25(13-8-21)18(27)3-2-16-4-9-22-10-5-16/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,24)
• InChIKey: LODUHSFOAXNVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-(3-pyridin-4-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.366416
• LogD (pH = 7.4): -0.80914545
• Log P: -0.7953109
• 摩尔折射率: 107.9835 cm^3
• 极化性: 41.45562 Å^3
• 极化表面积: 91.42 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: 1
• Log P: 0.07
• LOG S: -2.17
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5