5-ethyl-1'-(3-fluoro-4-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 566335
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)F)C)nc[nH]2
• InChI: InChI=1S/C20H25FN4O/c1-3-25-9-6-17-18(23-13-22-17)20(25)7-10-24(11-8-20)19(26)15-5-4-14(2)16(21)12-15/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23)
• InChIKey: VKNGSDVMGDEYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(3-fluoro-4-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(3-fluoro-4-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(3-fluoro-4-methylbenzoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.009700541
• LogD (pH = 7.4): 1.4729083
• Log P: 1.957786
• 摩尔折射率: 100.7696 cm^3
• 极化性: 37.562828 Å^3
• 极化表面积: 52.23 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: 1.85
• LOG S: -3.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2