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

• ChemBase编号: 606642
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N5O2/c27-18(13-15-3-8-22-9-4-15)25-11-6-21(7-12-25)19-17(23-14-24-19)5-10-26(21)20(28)16-1-2-16/h3-4,8-9,14,16H,1-2,5-7,10-13H2,(H,23,24)
• InChIKey: QHDWYUMQWJJXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-4-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-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: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85383904
• LogD (pH = 7.4): -0.29974023
• Log P: -0.2859618
• 摩尔折射率: 104.3283 cm^3
• 极化性: 40.019012 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.0
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3