ethyl 1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 327271
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1c(C)noc1C)CC1CCCCO1
• InChI: InChI=1S/C22H34N2O5/c1-4-27-21(26)22(15-18-7-5-6-14-28-18)10-12-24(13-11-22)20(25)9-8-19-16(2)23-29-17(19)3/h18H,4-15H2,1-3H3
• InChIKey: ZXGAOYRVTFUDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0843718
• LogD (pH = 7.4): 2.0844252
• Log P: 2.084426
• 摩尔折射率: 110.2591 cm^3
• 极化性: 42.40136 Å^3
• 极化表面积: 81.87 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: 0.9
• LOG S: -4.04
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6