ethyl 1-(oxan-4-yl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 367647
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCc1ccccc1)C1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H31NO3/c1-2-25-20(23)21(11-8-18-6-4-3-5-7-18)12-14-22(15-13-21)19-9-16-24-17-10-19/h3-7,19H,2,8-17H2,1H3
• InChIKey: ZGPLJDINNGHNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxan-4-yl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(oxan-4-yl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.020716075
• LogD (pH = 7.4): 1.5155009
• Log P: 3.3061237
• 摩尔折射率: 100.1612 cm^3
• 极化性: 39.47867 Å^3
• 极化表面积: 38.77 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: 2.61
• LOG S: -3.3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5