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

• ChemBase编号: 433643
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C(n1ncc(c1)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1ncc(c1)C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-14-10-23-26(11-14)15(2)19(28)24-8-5-20(6-9-24)18-16(21-13-22-18)4-7-25(20)17(27)12-29-3/h10-11,13,15H,4-9,12H2,1-3H3,(H,21,22)
• InChIKey: IBYBAYKJXJFMHV-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]-2-(4-methyl-1H-pyrazol-1-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]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-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): -1.1265621
• LogD (pH = 7.4): -0.68402123
• Log P: -0.67192644
• 摩尔折射率: 118.7549 cm^3
• 极化性: 40.957455 Å^3
• 极化表面积: 96.35 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.63
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4