ethyl 1-(2-hydroxyethyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 711804
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: C1(C(=O)OCC)(CN(CCC1)CCO)CCOc1ccccc1
• Canonical SMILES: OCCN1CCCC(C1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C18H27NO4/c1-2-22-17(21)18(9-6-11-19(15-18)12-13-20)10-14-23-16-7-4-3-5-8-16/h3-5,7-8,20H,2,6,9-15H2,1H3
• InChIKey: RTPQLNSIQOZCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxyethyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxyethyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.593196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9119234
• LogD (pH = 7.4): 0.7862439
• Log P: 2.1298435
• 摩尔折射率: 89.3166 cm^3
• 极化性: 35.28818 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -2.03
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7