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

• ChemBase编号: 425028
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(F)cnc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cncc(c1)F)nc[nH]2
• InChI: InChI=1S/C19H22FN5O2/c1-2-16(26)25-6-3-15-17(23-12-22-15)19(25)4-7-24(8-5-19)18(27)13-9-14(20)11-21-10-13/h9-12H,2-8H2,1H3,(H,22,23)
• InChIKey: IKNJUZVARKMBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-fluoropyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(5-fluoropyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(5-fluoropyridin-3-yl)carbonyl]-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): -0.6572582
• LogD (pH = 7.4): -0.21478021
• Log P: -0.20268564
• 摩尔折射率: 97.721 cm^3
• 极化性: 36.58303 Å^3
• 极化表面积: 82.19 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: -0.24
• LOG S: -3.01
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2