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

• ChemBase编号: 564315
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2nocc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nocc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H26N2O4/c1-3-25-19(23)20(14-16-5-4-6-18(13-16)24-2)8-10-22(11-9-20)15-17-7-12-26-21-17/h4-7,12-13H,3,8-11,14-15H2,1-2H3
• InChIKey: XFMKGQVUFGLJNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7199324
• LogD (pH = 7.4): 2.8395789
• Log P: 2.9131882
• 摩尔折射率: 99.0803 cm^3
• 极化性: 38.40569 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.89
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5