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

• ChemBase编号: 541505
• 分子式: C21H39N3O3
• 平均质量: 381.55266
• 单一同位素质量: 381.29914212
• SMILES: N1(CC(N(CC2CCCCC2)CC1)CCO)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C21H39N3O3/c1-2-27-21(26)22-11-8-19(9-12-22)24-14-13-23(20(17-24)10-15-25)16-18-6-4-3-5-7-18/h18-20,25H,2-17H2,1H3
• InChIKey: MAXSBCXMDXNYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-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): -1.5622702
• LogD (pH = 7.4): -0.22906682
• Log P: 1.8109967
• 摩尔折射率: 108.7056 cm^3
• 极化性: 42.79543 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: 2.3
• LOG S: -3.14
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5