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

• ChemBase编号: 603699
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cocc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cocc1
• InChI: InChI=1S/C17H27N3O3/c1-2-23-17(21)20-9-7-19(8-10-20)16-4-3-6-18(13-16)12-15-5-11-22-14-15/h5,11,14,16H,2-4,6-10,12-13H2,1H3
• InChIKey: PYZQUMHYZPZHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(furan-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(furan-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-furylmethyl)-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): -1.3646067
• LogD (pH = 7.4): 0.38386142
• Log P: 1.5892102
• 摩尔折射率: 89.0379 cm^3
• 极化性: 34.6367 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.22
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 3