1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 788997
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)Cc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-14(25)24-8-4-16-18(22-13-21-16)19(24)5-9-23(10-6-19)17(26)11-15-3-2-7-20-12-15/h2-3,7,12-13H,4-6,8-11H2,1H3,(H,21,22)
• InChIKey: WTQFCLUQZOEOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-3-yl)ethanone
• 别名: 5-acetyl-1'-(pyridin-3-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6013486
• LogD (pH = 7.4): -1.0789994
• Log P: -1.065758
• 摩尔折射率: 96.9291 cm^3
• 极化性: 37.067265 Å^3
• 极化表面积: 82.19 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: -0.34
• LOG S: -1.5
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2