1-[1'-(1-benzofuran-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 778928
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cc3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H26N4O3/c1-28-14-20(27)26-9-6-18-21(24-15-23-18)22(26)7-10-25(11-8-22)13-17-12-16-4-2-3-5-19(16)29-17/h2-5,12,15H,6-11,13-14H2,1H3,(H,23,24)
• InChIKey: BKCHCKBUVUWLDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3500185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3691702
• LogD (pH = 7.4): -0.3917745
• Log P: 0.7201563
• 摩尔折射率: 109.8775 cm^3
• 极化性: 43.330864 Å^3
• 极化表面积: 74.6 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: 1.36
• LOG S: -3.24
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 4