ethyl 1-(1-methylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 649479
• 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)C)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)C)CCOc1ccccc1
• InChI: InChI=1S/C22H34N2O3/c1-3-26-21(25)22(13-17-27-20-8-5-4-6-9-20)12-7-14-24(18-22)19-10-15-23(2)16-11-19/h4-6,8-9,19H,3,7,10-18H2,1-2H3
• InChIKey: DAVHLFLXHIPEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-methylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1'-methyl-3-(2-phenoxyethyl)-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): -2.2884128
• LogD (pH = 7.4): 0.066180654
• Log P: 2.8467517
• 摩尔折射率: 108.4754 cm^3
• 极化性: 42.83315 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: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6