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

• ChemBase编号: 675978
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1cc3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H24N4O2/c1-15(26)25-9-6-18-20(23-14-22-18)21(25)7-10-24(11-8-21)13-17-12-16-4-2-3-5-19(16)27-17/h2-5,12,14H,6-11,13H2,1H3,(H,22,23)
• InChIKey: SWFIXSGVZQMARV-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]ethan-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]ethanone
• 别名: 5-acetyl-1'-(1-benzofuran-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.195062
• LogD (pH = 7.4): -0.2176557
• Log P: 0.8942779
• 摩尔折射率: 103.4241 cm^3
• 极化性: 40.79981 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.1
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 2