ethyl 1-(1,2-oxazol-3-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 383750
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1c(cco1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C20H26N2O4/c1-2-24-19(23)20(11-15-25-18-6-4-3-5-7-18)9-12-22(13-10-20)16-17-8-14-26-21-17/h3-8,14H,2,9-13,15-16H2,1H3
• InChIKey: ASIUQWALOAOYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,2-oxazol-3-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1,2-oxazol-3-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-isoxazolylmethyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7191175
• LogD (pH = 7.4): 2.7730021
• Log P: 2.8345284
• 摩尔折射率: 98.7107 cm^3
• 极化性: 38.40835 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.45
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7