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

• ChemBase编号: 521402
• 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)CCCn1ncnc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCCn1ncnc1)nc[nH]2
• InChI: InChI=1S/C19H27N7O3/c1-29-11-17(28)26-8-4-15-18(22-13-21-15)19(26)5-9-24(10-6-19)16(27)3-2-7-25-14-20-12-23-25/h12-14H,2-11H2,1H3,(H,21,22)
• InChIKey: QKWBXLFKZLZVMC-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]-4-(1H-1,2,4-triazol-1-yl)butan-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]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 5-(methoxyacetyl)-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -2.3697424
• LogD (pH = 7.4): -1.9270544
• Log P: -1.9149578
• 摩尔折射率: 117.8483 cm^3
• 极化性: 40.18747 Å^3
• 极化表面积: 109.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.4
• 极化表面积: 109.24 Å^2
• 可自由旋转的化学键: 6