3-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol

• ChemBase编号: 857458
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)22-8-5-16-17(20-13-19-16)18(22)6-9-21(10-7-18)12-14-3-2-4-15(23)11-14/h2-4,11,13,23H,5-10,12H2,1H3,(H,19,20)
• InChIKey: VBHFZXHZMQGZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• IUPAC传统名: 3-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• 别名: 3-{[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.422037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1361775
• LogD (pH = 7.4): -0.3198538
• Log P: -0.11593977
• 摩尔折射率: 100.2874 cm^3
• 极化性: 39.30913 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.37
• LOG S: -0.67
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2