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

• ChemBase编号: 588831
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)OCC)CCN(C2CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-2-26-21(25)24-16-14-23(15-17-24)20-11-7-13-22(18-20)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3
• InChIKey: GDPGWLNMOAPUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(3-phenylpropyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(3-phenylpropyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-phenylpropyl)-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): -0.26771456
• LogD (pH = 7.4): 0.8999067
• Log P: 3.1821945
• 摩尔折射率: 105.8805 cm^3
• 极化性: 41.3758 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.44
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5