ethyl 4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 457923
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C1(C(=O)OCC)(Cc2ccc(cc2)OC)CCNCC1
• Canonical SMILES: CCOC(=O)C1(CCNCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H23NO3/c1-3-20-15(18)16(8-10-17-11-9-16)12-13-4-6-14(19-2)7-5-13/h4-7,17H,3,8-12H2,1-2H3
• InChIKey: VGTBSHLLKRMGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)piperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.829853
• LogD (pH = 7.4): 0.16498038
• Log P: 2.35965
• 摩尔折射率: 78.2532 cm^3
• 极化性: 30.979235 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.79
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6