1-{1'-[(5-chlorothiophen-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 348641
• 分子式: C18H23ClN4OS
• 平均质量: 378.91942
• 单一同位素质量: 378.12811006
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(s1)Cl)nc[nH]2
• InChI: InChI=1S/C18H23ClN4OS/c1-2-16(24)23-8-5-14-17(21-12-20-14)18(23)6-9-22(10-7-18)11-13-3-4-15(19)25-13/h3-4,12H,2,5-11H2,1H3,(H,20,21)
• InChIKey: CPIUXTGDCDBDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(5-chlorothiophen-2-yl)methyl]-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-chlorothiophen-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(5-chloro-2-thienyl)methyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.55

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.349986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10999113
• LogD (pH = 7.4): 1.7851968
• Log P: 2.1986113
• 摩尔折射率: 100.187 cm^3
• 极化性: 38.87232 Å^3
• 极化表面积: 52.23 Å^2