1'-hexyl-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 605660
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H30N4O2S/c1-3-4-5-6-10-20-12-8-17(9-13-20)16-15(18-14-19-16)7-11-21(17)24(2,22)23/h14H,3-13H2,1-2H3,(H,18,19)
• InChIKey: NTFLENGLMNLDDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2414727
• LogD (pH = 7.4): -0.25656655
• Log P: 0.7987554
• 摩尔折射率: 96.7695 cm^3
• 极化性: 38.308014 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.77
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5