5-methyl-1'-[(5-phenylthiophen-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 834476
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1sc(cc1)c1ccccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C22H26N4S/c1-25-12-9-19-21(24-16-23-19)22(25)10-13-26(14-11-22)15-18-7-8-20(27-18)17-5-3-2-4-6-17/h2-8,16H,9-15H2,1H3,(H,23,24)
• InChIKey: JBNFVTUIWLNJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[(5-phenylthiophen-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[(5-phenylthiophen-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(5-phenyl-2-thienyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98427355
• LogD (pH = 7.4): 1.1915158
• Log P: 3.1450717
• 摩尔折射率: 112.2445 cm^3
• 极化性: 44.46608 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.56
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3