ethyl 3-(2-phenoxyethyl)-1-propylpiperidine-3-carboxylate

• ChemBase编号: 724693
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C1(C(=O)OCC)(CN(CCC1)CCC)CCOc1ccccc1
• Canonical SMILES: CCCN1CCCC(C1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C19H29NO3/c1-3-13-20-14-8-11-19(16-20,18(21)22-4-2)12-15-23-17-9-6-5-7-10-17/h5-7,9-10H,3-4,8,11-16H2,1-2H3
• InChIKey: OSKJUIBQMJUSFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33290443
• LogD (pH = 7.4): 1.6707333
• Log P: 3.699276
• 摩尔折射率: 92.2969 cm^3
• 极化性: 36.509075 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: 4.96
• LOG S: -2.85
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5