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

• ChemBase编号: 464623
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)F)C)nc[nH]2
• InChI: InChI=1S/C21H27FN4O/c1-3-9-26-10-6-18-19(24-14-23-18)21(26)7-11-25(12-8-21)20(27)16-5-4-15(2)17(22)13-16/h4-5,13-14H,3,6-12H2,1-2H3,(H,23,24)
• InChIKey: BIXHABHFEIQDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-fluoro-4-methylbenzoyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-fluoro-4-methylbenzoyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-fluoro-4-methylbenzoyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.22841138
• LogD (pH = 7.4): 1.7751586
• Log P: 2.4803083
• 摩尔折射率: 105.2936 cm^3
• 极化性: 39.399994 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.955415
• 质子受体: 3