5-methyl-1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 837325
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1scc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H25N5S/c1-25-10-7-17-20(23-15-22-17)21(25)8-11-26(12-9-21)13-19-24-18(14-27-19)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3,(H,22,23)
• InChIKey: LGVKULWEKGAMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1558919
• LogD (pH = 7.4): 1.4258252
• Log P: 2.353294
• 摩尔折射率: 109.7339 cm^3
• 极化性: 43.563423 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.36
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3