ethyl 1-(oxan-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 560403
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: C1(C(=O)OCC)(CN(C2CCOCC2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C21H31NO3/c1-2-25-20(23)21(13-9-18-7-4-3-5-8-18)12-6-14-22(17-21)19-10-15-24-16-11-19/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: BWRHVSVBPYOXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxan-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(oxan-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenylethyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.014301478
• LogD (pH = 7.4): 1.0180533
• Log P: 3.4620314
• 摩尔折射率: 100.0072 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: 3.49
• LOG S: -3.18
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5