ethyl 4-[1-(2-cyclopentylacetyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 316136
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(C(=O)CC2CCCC2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H33N3O3/c1-2-25-19(24)21-12-10-20(11-13-21)17-8-5-9-22(15-17)18(23)14-16-6-3-4-7-16/h16-17H,2-15H2,1H3
• InChIKey: DDANYBPGHGNRHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-cyclopentylacetyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-cyclopentylacetyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(cyclopentylacetyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57537425
• LogD (pH = 7.4): 1.7283002
• Log P: 1.8089209
• 摩尔折射率: 97.3594 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.11
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3