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

• ChemBase编号: 446369
• 分子式: C21H27FN4
• 平均质量: 354.4642832
• 单一同位素质量: 354.2219751
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C/C=C/c1ccc(cc1)F)nc[nH]2
• InChI: InChI=1S/C21H27FN4/c1-2-26-13-9-19-20(24-16-23-19)21(26)10-14-25(15-11-21)12-3-4-17-5-7-18(22)8-6-17/h3-8,16H,2,9-15H2,1H3,(H,23,24)/b4-3+
• InChIKey: RJCOSNFGZJGCSU-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[(2E)-3-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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: 12.955436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81170595
• LogD (pH = 7.4): 1.5118976
• Log P: 2.6976845
• 摩尔折射率: 105.7179 cm^3
• 极化性: 39.83126 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.1
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4