ethyl 1-ethyl-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 694266
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C1(C(=O)OCC)(CN(CCC1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H27NO3/c1-4-19-11-7-10-18(14-19,17(20)22-5-2)13-15-8-6-9-16(12-15)21-3/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3
• InChIKey: UYTVGOBZEZAXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-ethyl-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.033734865
• LogD (pH = 7.4): 1.6068231
• Log P: 3.2554133
• 摩尔折射率: 88.1425 cm^3
• 极化性: 34.663525 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -1.57
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3