ethyl 3-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 374837
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)OCC)(CN(Cc2ccncc2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(13-9-19-7-4-3-5-8-19)12-6-16-24(18-22)17-20-10-14-23-15-11-20/h3-5,7-8,10-11,14-15H,2,6,9,12-13,16-18H2,1H3
• InChIKey: AVEUHBWZIKNVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenylethyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0139698
• LogD (pH = 7.4): 2.7353125
• Log P: 4.007646
• 摩尔折射率: 103.9874 cm^3
• 极化性: 40.85426 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.55
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6