ethyl 1-(2,5-dimethylfuran-3-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 426258
• 分子式: C21H31NO5
• 平均质量: 377.47454
• 单一同位素质量: 377.2202231
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC3OCCCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(oc1C)C)CC1CCCCO1
• InChI: InChI=1S/C21H31NO5/c1-4-25-20(24)21(14-17-7-5-6-12-26-17)8-10-22(11-9-21)19(23)18-13-15(2)27-16(18)3/h13,17H,4-12,14H2,1-3H3
• InChIKey: OFYJTTBNYOSQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,5-dimethylfuran-3-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,5-dimethylfuran-3-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,5-dimethyl-3-furoyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.503583
• LogD (pH = 7.4): 2.5035832
• Log P: 2.5035832
• 摩尔折射率: 103.2363 cm^3
• 极化性: 39.387115 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.43
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 4