3,3,3-trifluoro-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one

• ChemBase编号: 775457
• 分子式: C16H21F3N4O3
• 平均质量: 374.3581496
• 单一同位素质量: 374.15657521
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CC(F)(F)F)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CC(F)(F)F)nc[nH]2
• InChI: InChI=1S/C16H21F3N4O3/c1-26-9-13(25)23-5-2-11-14(21-10-20-11)15(23)3-6-22(7-4-15)12(24)8-16(17,18)19/h10H,2-9H2,1H3,(H,20,21)
• InChIKey: JHFYRIBWJTUPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• 别名: 5-(methoxyacetyl)-1'-(3,3,3-trifluoropropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 10.8536625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2461252
• LogD (pH = 7.4): -0.8038254
• Log P: -0.791584
• 摩尔折射率: 86.3769 cm^3
• 极化性: 32.254734 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.48
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4