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

• ChemBase编号: 626316
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(12-11-19-8-4-3-5-9-19)13-16-24(17-14-22)18-20-10-6-7-15-23-20/h3-10,15H,2,11-14,16-18H2,1H3
• InChIKey: CTXPRLQQNYGEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3355832
• LogD (pH = 7.4): 3.7593267
• Log P: 3.9332104
• 摩尔折射率: 103.6192 cm^3
• 极化性: 40.85538 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: 3.53
• LOG S: -4.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6