2-(2-chloro-4-fluorophenyl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 453043
• 分子式: C19H22ClFN4O
• 平均质量: 376.8555832
• 单一同位素质量: 376.14661724
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H22ClFN4O/c1-24-7-4-16-18(23-12-22-16)19(24)5-8-25(9-6-19)17(26)10-13-2-3-14(21)11-15(13)20/h2-3,11-12H,4-10H2,1H3,(H,22,23)
• InChIKey: IIRGKUNKUGUZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(2-chloro-4-fluorophenyl)acetyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.085438594
• LogD (pH = 7.4): 1.3205825
• Log P: 1.6717666
• 摩尔折射率: 99.836 cm^3
• 极化性: 37.92092 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2