5-methanesulfonyl-1'-(2-phenylethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 410510
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CCc1ccccc1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)CCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H26N4O2S/c1-26(24,25)23-12-8-17-18(21-15-20-17)19(23)9-13-22(14-10-19)11-7-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,20,21)
• InChIKey: WBPRYEUCTKMGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(2-phenylethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(2-phenylethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(methylsulfonyl)-1'-(2-phenylethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.360616
• LogD (pH = 7.4): -0.36899626
• Log P: 0.59885335
• 摩尔折射率: 103.0615 cm^3
• 极化性: 40.452225 Å^3
• 极化表面积: 69.3 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: 1.63
• LOG S: -2.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3