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

• ChemBase编号: 848417
• 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(=O)C)CCN(CC2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(c(c1)F)Cl)nc[nH]2
• InChI: InChI=1S/C19H22ClFN4O/c1-13(26)25-7-4-17-18(23-12-22-17)19(25)5-8-24(9-6-19)11-14-2-3-15(20)16(21)10-14/h2-3,10,12H,4-9,11H2,1H3,(H,22,23)
• InChIKey: KMBNNONASXWGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(4-chloro-3-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-{1'-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-1'-(4-chloro-3-fluorobenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.46

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.349984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3947687
• LogD (pH = 7.4): 1.3335022
• Log P: 1.5618999
• 摩尔折射率: 99.7267 cm^3
• 极化性: 38.01335 Å^3
• 极化表面积: 52.23 Å^2