1'-(5-chloropyridin-2-yl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 681851
• 分子式: C17H22ClN5
• 平均质量: 331.84308
• 单一同位素质量: 331.15637341
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1ncc(cc1)Cl)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ccc(cn1)Cl)nc[nH]2
• InChI: InChI=1S/C17H22ClN5/c1-2-23-8-5-14-16(21-12-20-14)17(23)6-9-22(10-7-17)15-4-3-13(18)11-19-15/h3-4,11-12H,2,5-10H2,1H3,(H,20,21)
• InChIKey: UBANBHGXTAOVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-chloropyridin-2-yl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-chloropyridin-2-yl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(5-chloropyridin-2-yl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.039818577
• LogD (pH = 7.4): 1.5604936
• Log P: 2.0925438
• 摩尔折射率: 94.0302 cm^3
• 极化性: 35.411648 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.71
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2