ethyl 3-(2-methoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidine-3-carboxylate

• ChemBase编号: 509974
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)c2ccccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C1CCN(CC1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C22H34N2O3/c1-3-27-21(25)22(13-17-26-2)12-7-14-24(18-22)20-10-15-23(16-11-20)19-8-5-4-6-9-19/h4-6,8-9,20H,3,7,10-18H2,1-2H3
• InChIKey: YFDWSARLEBVWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1'-phenyl-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37459943
• LogD (pH = 7.4): 0.8200499
• Log P: 3.0468469
• 摩尔折射率: 109.4652 cm^3
• 极化性: 42.459877 Å^3
• 极化表面积: 42.01 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: 3.86
• LOG S: -3.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5