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

• ChemBase编号: 332885
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1(C(=O)OCC)(CN(CC2CC2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CC1CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H29NO3/c1-2-23-19(22)20(12-14-24-18-7-4-3-5-8-18)11-6-13-21(16-20)15-17-9-10-17/h3-5,7-8,17H,2,6,9-16H2,1H3
• InChIKey: VJLFNOJENDORHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1972943
• LogD (pH = 7.4): 1.4217609
• Log P: 3.6005228
• 摩尔折射率: 94.9663 cm^3
• 极化性: 37.621223 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.18
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7