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

• ChemBase编号: 408649
• 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)C(Cn1ncnc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(Cn1ncnc1)C)nc[nH]2
• InChI: InChI=1S/C19H27N7O3/c1-14(9-25-13-20-11-23-25)18(28)24-7-4-19(5-8-24)17-15(21-12-22-17)3-6-26(19)16(27)10-29-2/h11-14H,3-10H2,1-2H3,(H,21,22)
• InChIKey: GNLKFEYDCXSDMU-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-methyl-3-(1H-1,2,4-triazol-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-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[2-methyl-3-(1H-1,2,4-triazol-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.115414
• LogD (pH = 7.4): -1.6727294
• Log P: -1.6606327
• 摩尔折射率: 117.6678 cm^3
• 极化性: 40.187443 Å^3
• 极化表面积: 109.24 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: 1
• Log P: -1.08
• LOG S: -2.51
• 极化表面积: 109.24 Å^2
• 可自由旋转的化学键: 5