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

• ChemBase编号: 836717
• 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)CC)CCN(C(=O)c1ncccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H23N5O2/c1-2-16(25)24-10-6-14-17(22-13-21-14)19(24)7-11-23(12-8-19)18(26)15-5-3-4-9-20-15/h3-5,9,13H,2,6-8,10-12H2,1H3,(H,21,22)
• InChIKey: LKCHUHCIYBRTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(pyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(pyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-propionyl-1'-(pyridin-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4141078
• LogD (pH = 7.4): 0.028368201
• Log P: 0.04046275
• 摩尔折射率: 97.1326 cm^3
• 极化性: 36.86358 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: -0.2
• LOG S: -2.92
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2