1'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 577986
• 分子式: C19H24ClFN4O
• 平均质量: 378.8714632
• 单一同位素质量: 378.16226731
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cc(c(c(c1)Cl)OC)F)CC2
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H24ClFN4O/c1-24-6-3-16-18(23-12-22-16)19(24)4-7-25(8-5-19)11-13-9-14(20)17(26-2)15(21)10-13/h9-10,12H,3-8,11H2,1-2H3,(H,22,23)
• InChIKey: GIKZPKSBNDUIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-chloro-5-fluoro-4-methoxybenzyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7413473
• LogD (pH = 7.4): 1.0853759
• Log P: 2.1773343
• 摩尔折射率: 101.9187 cm^3
• 极化性: 38.911705 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.23
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 3