ethyl 4-[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 706014
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(N(CC1)CCc1ccccc1)CCO)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C22H35N3O3/c1-2-28-22(27)24-13-9-20(10-14-24)25-16-15-23(21(18-25)11-17-26)12-8-19-6-4-3-5-7-19/h3-7,20-21,26H,2,8-18H2,1H3
• InChIKey: GEVYKBMUBVGFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[3-(2-hydroxyethyl)-4-(2-phenylethyl)-1-piperazinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3932422
• LogD (pH = 7.4): 0.27749443
• Log P: 1.7098477
• 摩尔折射率: 112.3282 cm^3
• 极化性: 43.831802 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6