5-butyl-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 559984
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1ccc(cn1)CC)nc[nH]2
• InChI: InChI=1S/C22H33N5/c1-3-5-11-27-12-8-20-21(25-17-24-20)22(27)9-13-26(14-10-22)16-19-7-6-18(4-2)15-23-19/h6-7,15,17H,3-5,8-14,16H2,1-2H3,(H,24,25)
• InChIKey: HWFXIKAWSIUUKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9554205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6505461
• LogD (pH = 7.4): 1.9712604
• Log P: 2.7339475
• 摩尔折射率: 111.271 cm^3
• 极化性: 43.070816 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.76
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6