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

• ChemBase编号: 479510
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CCc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCc1ccncc1
• InChI: InChI=1S/C22H27N5O2/c28-19(4-1-16-5-10-23-11-6-16)26-13-8-22(9-14-26)20-18(24-15-25-20)7-12-27(22)21(29)17-2-3-17/h5-6,10-11,15,17H,1-4,7-9,12-14H2,(H,24,25)
• InChIKey: AVTWDAHEUGCBSV-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}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-pyridin-4-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• LOG S: -1.23
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.54

JChem

• 摩尔折射率: 108.9293 cm^3
• 极化性: 41.85758 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41251242
• LogD (pH = 7.4): 0.1447716
• Log P: 0.15860684