ethyl 4-(2-phenoxyethyl)-1-propylpiperidine-4-carboxylate

• ChemBase编号: 608495
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C1(C(=O)OCC)(CCN(CC1)CCC)CCOc1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C19H29NO3/c1-3-13-20-14-10-19(11-15-20,18(21)22-4-2)12-16-23-17-8-6-5-7-9-17/h5-9H,3-4,10-16H2,1-2H3
• InChIKey: IAXUNJPHLRDYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-propylpiperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-propylpiperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-propyl-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46893424
• LogD (pH = 7.4): 2.1511934
• Log P: 3.5433683
• 摩尔折射率: 92.4509 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: 4.12
• LOG S: -2.88
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5