1-[1'-(5-chlorothiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 765091
• 分子式: C17H19ClN4O2S
• 平均质量: 378.87636
• 单一同位素质量: 378.09172455
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1sc(cc1)Cl)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)Cl)nc[nH]2
• InChI: InChI=1S/C17H19ClN4O2S/c1-11(23)22-7-4-12-15(20-10-19-12)17(22)5-8-21(9-6-17)16(24)13-2-3-14(18)25-13/h2-3,10H,4-9H2,1H3,(H,19,20)
• InChIKey: SZEHSNIHSDEHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-chlorothiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(5-chlorothiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(5-chloro-2-thienyl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40011442
• LogD (pH = 7.4): 0.84257656
• Log P: 0.854671
• 摩尔折射率: 95.8892 cm^3
• 极化性: 36.600468 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1