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

• ChemBase编号: 503815
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)OCC)(CCN(Cc2cnccc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N2O3/c1-2-26-21(25)22(12-16-27-20-8-4-3-5-9-20)10-14-24(15-11-22)18-19-7-6-13-23-17-19/h3-9,13,17H,2,10-12,14-16,18H2,1H3
• InChIKey: AVLNRPCURYVIHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.965671
• LogD (pH = 7.4): 2.678101
• Log P: 3.1708388
• 摩尔折射率: 105.634 cm^3
• 极化性: 41.51894 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.21
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7