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

• ChemBase编号: 719050
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)Cc1ccncc1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)Cc1ccncc1)nc[nH]2
• InChI: InChI=1S/C17H23N5O2S/c1-25(23,24)22-9-4-15-16(20-13-19-15)17(22)5-10-21(11-6-17)12-14-2-7-18-8-3-14/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,19,20)
• InChIKey: CELDOJDEQRFXND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.103428
• LogD (pH = 7.4): -1.2565833
• Log P: -0.90748024
• 摩尔折射率: 96.1496 cm^3
• 极化性: 37.803158 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -0.51
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2