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

• ChemBase编号: 710722
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1ncccc1F)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncccc1F)nc[nH]2
• InChI: InChI=1S/C18H22FN5O/c1-2-15(25)24-9-5-14-16(22-12-21-14)18(24)6-10-23(11-7-18)17-13(19)4-3-8-20-17/h3-4,8,12H,2,5-7,9-11H2,1H3,(H,21,22)
• InChIKey: WHOFDNJHTQKBRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7301936
• LogD (pH = 7.4): 1.1895095
• Log P: 1.2018234
• 摩尔折射率: 93.5913 cm^3
• 极化性: 34.843067 Å^3
• 极化表面积: 65.12 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: 1.37
• LOG S: -2.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2