3,3,3-trifluoro-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 451339
• 分子式: C14H19F3N4O3S
• 平均质量: 380.3858696
• 单一同位素质量: 380.11299615
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CC(F)(F)F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)CC(F)(F)F
• InChI: InChI=1S/C14H19F3N4O3S/c1-25(23,24)21-5-2-10-12(19-9-18-10)13(21)3-6-20(7-4-13)11(22)8-14(15,16)17/h9H,2-8H2,1H3,(H,18,19)
• InChIKey: WKPHZTPMWFLWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{5-methanesulfonyl-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-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 5-(methylsulfonyl)-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: 10.853266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5673926
• LogD (pH = 7.4): -1.1341823
• Log P: -1.1224236
• 摩尔折射率: 83.5245 cm^3
• 极化性: 32.05104 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.7
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2