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

• ChemBase编号: 496198
• 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)C(c1c(Cl)cccc1)O)CC2
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H23ClN4O2/c1-23-9-6-15-17(22-12-21-15)19(23)7-10-24(11-8-19)18(26)16(25)13-4-2-3-5-14(13)20/h2-5,12,16,25H,6-11H2,1H3,(H,21,22)
• InChIKey: JLUFSQLUUPNBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-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-chlorophenyl)-2-hydroxy-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1-(2-chlorophenyl)-2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.1686945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94329804
• LogD (pH = 7.4): 0.46271664
• Log P: 0.81390625
• 摩尔折射率: 100.9578 cm^3
• 极化性: 38.855312 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2