1'-[(3-fluorophenyl)methyl]-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 509281
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C18H23FN4O2S/c1-26(24,25)23-8-5-16-17(21-13-20-16)18(23)6-9-22(10-7-18)12-14-3-2-4-15(19)11-14/h2-4,11,13H,5-10,12H2,1H3,(H,20,21)
• InChIKey: WBDRXKALVCZNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-fluorophenyl)methyl]-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(3-fluorophenyl)methyl]-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-fluorobenzyl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6699784
• LogD (pH = 7.4): 0.14416131
• Log P: 0.4528941
• 摩尔折射率: 98.5229 cm^3
• 极化性: 38.383724 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.94
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2