1-{1'-[(3,4-difluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 647128
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(c(c1)F)F)nc[nH]2
• InChI: InChI=1S/C20H24F2N4O/c1-2-18(27)26-8-5-17-19(24-13-23-17)20(26)6-9-25(10-7-20)12-14-3-4-15(21)16(22)11-14/h3-4,11,13H,2,5-10,12H2,1H3,(H,23,24)
• InChIKey: SBSDQMNLOFNXEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25906438
• LogD (pH = 7.4): 1.5242062
• Log P: 1.8010931
• 摩尔折射率: 99.7652 cm^3
• 极化性: 37.62747 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: 1.55
• LOG S: -3.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3