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

• ChemBase编号: 555866
• 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(c1c(F)cncc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ccncc1F)nc[nH]2
• InChI: InChI=1S/C18H22FN5O/c1-2-16(25)24-8-4-14-17(22-12-21-14)18(24)5-9-23(10-6-18)15-3-7-20-11-13(15)19/h3,7,11-12H,2,4-6,8-10H2,1H3,(H,21,22)
• InChIKey: LJFUNOKURCRCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-fluoropyridin-4-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-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(3-fluoropyridin-4-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: 12.349974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52620065
• LogD (pH = 7.4): 0.5604773
• Log P: 0.6073658
• 摩尔折射率: 93.2778 cm^3
• 极化性: 34.838776 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: 1.3
• LOG S: -2.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2