1-(4-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 633746
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1csc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C19H26N4OS/c1-3-23-7-4-16-18(21-13-20-16)19(23)5-8-22(9-6-19)11-15-10-17(14(2)24)25-12-15/h10,12-13H,3-9,11H2,1-2H3,(H,20,21)
• InChIKey: SBLVTRARFMETCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-2-yl)ethanone
• 别名: 1-{4-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 12.950668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.284691
• LogD (pH = 7.4): 0.7796336
• Log P: 1.4155959
• 摩尔折射率: 102.4756 cm^3
• 极化性: 39.066257 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4