2-methoxy-1-{1'-[2-(pyridin-4-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 339517
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cc1ccncc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1ccncc1)nc[nH]2
• InChI: InChI=1S/C20H25N5O3/c1-28-13-18(27)25-9-4-16-19(23-14-22-16)20(25)5-10-24(11-6-20)17(26)12-15-2-7-21-8-3-15/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,22,23)
• InChIKey: HUFWDXHJXWOAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(pyridin-4-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(pyridin-4-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-(pyridin-4-ylacetyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8077426
• LogD (pH = 7.4): -1.2536573
• Log P: -1.2398796
• 摩尔折射率: 103.3825 cm^3
• 极化性: 39.619617 Å^3
• 极化表面积: 91.42 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: -0.44
• LOG S: -1.63
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4