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

• ChemBase编号: 441230
• 分子式: C19H27N7O3
• 平均质量: 401.46278
• 单一同位素质量: 401.21753776
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCc1nc([nH]n1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1n[nH]c(n1)C)nc[nH]2
• InChI: InChI=1S/C19H27N7O3/c1-13-22-15(24-23-13)3-4-16(27)25-9-6-19(7-10-25)18-14(20-12-21-18)5-8-26(19)17(28)11-29-2/h12H,3-11H2,1-2H3,(H,20,21)(H,22,23,24)
• InChIKey: IMDGMAPUOKLGOI-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-(5-methyl-1H-1,2,4-triazol-3-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-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.131244
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0954628
• LogD (pH = 7.4): -1.6319546
• Log P: -1.6116682
• 摩尔折射率: 107.0517 cm^3
• 极化性: 40.111454 Å^3
• 极化表面积: 120.1 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: 6
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.54
• 极化表面积: 120.1 Å^2
• 可自由旋转的化学键: 5