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

• ChemBase编号: 512201
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)C2=CCCCC2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C19H31N3O3/c1-2-25-19(24)21-13-11-20(12-14-21)17-9-6-10-22(15-17)18(23)16-7-4-3-5-8-16/h7,17H,2-6,8-15H2,1H3
• InChIKey: KITJMRYFJAOVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(1-cyclohexen-1-ylcarbonyl)-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): 0.69163
• LogD (pH = 7.4): 1.836429
• Log P: 1.9152758
• 摩尔折射率: 98.2612 cm^3
• 极化性: 37.942257 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2