ethyl 4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 366948
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)C2=CCCC2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C18H29N3O3/c1-2-24-18(23)20-12-10-19(11-13-20)16-8-5-9-21(14-16)17(22)15-6-3-4-7-15/h6,16H,2-5,7-14H2,1H3
• InChIKey: UZDRMMSGEJVVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.24706167
• LogD (pH = 7.4): 1.3918602
• Log P: 1.4707072
• 摩尔折射率: 93.6602 cm^3
• 极化性: 36.10466 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3