1'-(5-chloro-2-fluorobenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 751435
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(ccc(c1)Cl)F)CC2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)F
• InChI: InChI=1S/C18H20ClFN4O/c1-23-7-4-15-16(22-11-21-15)18(23)5-8-24(9-6-18)17(25)13-10-12(19)2-3-14(13)20/h2-3,10-11H,4-9H2,1H3,(H,21,22)
• InChIKey: LUBDIBCRGCGYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-chloro-2-fluorobenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-chloro-2-fluorobenzoyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(5-chloro-2-fluorobenzoyl)-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): 0.004565829
• LogD (pH = 7.4): 1.3790966
• Log P: 1.6916013
• 摩尔折射率: 95.7846 cm^3
• 极化性: 35.875263 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1