1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 442453
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C24H30N4O3/c1-17-7-6-8-18(2)23(17)30-16-21-15-22(26-31-21)24(29)28-12-5-4-9-20(28)10-13-27-14-11-25-19(27)3/h6-8,11,14-15,20H,4-5,9-10,12-13,16H2,1-3H3
• InChIKey: JGTNVMCBFONQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5224943
• LogD (pH = 7.4): 3.29042
• Log P: 3.5353644
• 摩尔折射率: 120.0943 cm^3
• 极化性: 45.139008 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -6.03
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7