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

• ChemBase编号: 602446
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: C1(C(=O)OCC)(CN(C2CCOCC2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCOCC1)CCOc1ccccc1
• InChI: InChI=1S/C21H31NO4/c1-2-25-20(23)21(12-16-26-19-7-4-3-5-8-19)11-6-13-22(17-21)18-9-14-24-15-10-18/h3-5,7-8,18H,2,6,9-17H2,1H3
• InChIKey: VVCFXOJVPKZLOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64274716
• LogD (pH = 7.4): 0.49581993
• Log P: 2.7811317
• 摩尔折射率: 101.4998 cm^3
• 极化性: 40.154915 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -2.5
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6