5-ethyl-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 624297
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C/C=C/c1ccc(cc1)OC)nc[nH]2
• InChI: InChI=1S/C22H30N4O/c1-3-26-14-10-20-21(24-17-23-20)22(26)11-15-25(16-12-22)13-4-5-18-6-8-19(27-2)9-7-18/h4-9,17H,3,10-16H2,1-2H3,(H,23,24)/b5-4+
• InChIKey: NIGTWAHXGXVDQB-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1612316
• LogD (pH = 7.4): 1.158201
• Log P: 2.3973114
• 摩尔折射率: 111.9647 cm^3
• 极化性: 42.716362 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.14
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5