2-(3-chlorophenoxy)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 846887
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)COc1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H23ClN4O2/c1-23-8-5-16-18(22-13-21-16)19(23)6-9-24(10-7-19)17(25)12-26-15-4-2-3-14(20)11-15/h2-4,11,13H,5-10,12H2,1H3,(H,21,22)
• InChIKey: LVDOXIAKKMPHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-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-(3-chlorophenoxy)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(3-chlorophenoxy)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: 12.955519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54557604
• LogD (pH = 7.4): 0.8604447
• Log P: 1.2116284
• 摩尔折射率: 100.8598 cm^3
• 极化性: 38.91388 Å^3
• 极化表面积: 61.46 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: 2.07
• LOG S: -3.7
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3