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

• ChemBase编号: 756482
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: N1(C(CN(C2CCN(C(=O)OCC)CC2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C19H31N3O3S/c1-2-25-19(24)20-8-5-16(6-9-20)21-10-11-22(17(14-21)7-12-23)15-18-4-3-13-26-18/h3-4,13,16-17,23H,2,5-12,14-15H2,1H3
• InChIKey: CLQLCTUDSWTPSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5068667
• LogD (pH = 7.4): 0.25216615
• Log P: 1.334068
• 摩尔折射率: 104.4631 cm^3
• 极化性: 40.735847 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.62
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5