ethyl 1-(3-methylfuran-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 713361
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C(=O)(c1c(cco1)C)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1occc1C)CCc1ccccc1
• InChI: InChI=1S/C22H27NO4/c1-3-26-21(25)22(11-9-18-7-5-4-6-8-18)12-14-23(15-13-22)20(24)19-17(2)10-16-27-19/h4-8,10,16H,3,9,11-15H2,1-2H3
• InChIKey: VITGJHOMOGMFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylfuran-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methylfuran-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-methyl-2-furoyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9996746
• LogD (pH = 7.4): 3.9996746
• Log P: 3.9996746
• 摩尔折射率: 104.0595 cm^3
• 极化性: 39.846935 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.1
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5