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

• ChemBase编号: 455799
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc(c(c1)F)F)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H24F2N4O/c22-16-4-1-14(11-17(16)23)12-26-9-6-21(7-10-26)19-18(24-13-25-19)5-8-27(21)20(28)15-2-3-15/h1,4,11,13,15H,2-3,5-10,12H2,(H,24,25)
• InChIKey: SYAQITQPUFMYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(3,4-difluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(3,4-difluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3,4-difluorobenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17980294
• LogD (pH = 7.4): 1.6034667
• Log P: 1.8803535
• 摩尔折射率: 102.5375 cm^3
• 极化性: 38.743637 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.2
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3