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

• ChemBase编号: 750284
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1ncccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H25N5O/c1-2-10-24-11-6-15-17(22-14-21-15)19(24)7-12-23(13-8-19)18(25)16-5-3-4-9-20-16/h3-5,9,14H,2,6-8,10-13H2,1H3,(H,21,22)
• InChIKey: WZSREULYPSLCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-(pyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-(pyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-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: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2106878
• LogD (pH = 7.4): 0.32825756
• Log P: 0.9923629
• 摩尔折射率: 97.5071 cm^3
• 极化性: 37.080498 Å^3
• 极化表面积: 65.12 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: 0.79
• LOG S: -2.35
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3