ethyl 3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 705669
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CNCCC1
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H23NO3/c1-3-20-15(18)16(8-5-9-17-12-16)11-13-6-4-7-14(10-13)19-2/h4,6-7,10,17H,3,5,8-9,11-12H2,1-2H3
• InChIKey: HEFRGJHLPIZYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)piperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58246917
• LogD (pH = 7.4): 0.77440345
• Log P: 2.5155573
• 摩尔折射率: 78.0992 cm^3
• 极化性: 30.97925 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: 3.05
• LOG S: -2.82
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6