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

• ChemBase编号: 489622
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C/C=C/c1ccc(cc1)F)nc[nH]2
• InChI: InChI=1S/C22H27FN4O2/c1-29-15-20(28)27-12-8-19-21(25-16-24-19)22(27)9-13-26(14-10-22)11-2-3-17-4-6-18(23)7-5-17/h2-7,16H,8-15H2,1H3,(H,24,25)/b3-2+
• InChIKey: WVZRYGUNTSIAMU-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2159885
• LogD (pH = 7.4): 0.7483088
• Log P: 1.3936495
• 摩尔折射率: 111.6939 cm^3
• 极化性: 42.138504 Å^3
• 极化表面积: 61.46 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: 1.63
• LOG S: -3.5
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5