1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 848458
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: c1(noc(c1)C)C1N(Cc2cc(c(c(c2)OC)OC)Cl)CCCC1
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C18H23ClN2O3/c1-12-8-15(20-24-12)16-6-4-5-7-21(16)11-13-9-14(19)18(23-3)17(10-13)22-2/h8-10,16H,4-7,11H2,1-3H3
• InChIKey: JUDJHOKOVNALBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-(3-chloro-4,5-dimethoxybenzyl)-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9315503
• LogD (pH = 7.4): 3.6140418
• Log P: 3.6357188
• 摩尔折射率: 94.9013 cm^3
• 极化性: 36.457016 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.33
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5