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

• ChemBase编号: 659229
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)c1ccncc1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)c1ccncc1)nc[nH]2
• InChI: InChI=1S/C16H21N5O2S/c1-24(22,23)21-9-4-14-15(19-12-18-14)16(21)5-10-20(11-6-16)13-2-7-17-8-3-13/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,18,19)
• InChIKey: WUUQMGIAKZEDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1688168
• LogD (pH = 7.4): -1.5929801
• Log P: -0.74083316
• 摩尔折射率: 92.0355 cm^3
• 极化性: 35.591507 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1