ethyl 4-[(3-fluorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 653729
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2nocc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nocc1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O3/c1-2-24-18(23)19(13-15-4-3-5-16(20)12-15)7-9-22(10-8-19)14-17-6-11-25-21-17/h3-6,11-12H,2,7-10,13-14H2,1H3
• InChIKey: LPJWRLOWUCMDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(3-isoxazolylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0527594
• LogD (pH = 7.4): 3.145215
• Log P: 3.2135613
• 摩尔折射率: 92.8335 cm^3
• 极化性: 35.568253 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.5
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5