ethyl 4-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 770054
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3oc(cc3)CO)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C18H29N3O4/c1-2-24-18(23)21-10-8-20(9-11-21)15-4-3-7-19(12-15)13-16-5-6-17(14-22)25-16/h5-6,15,22H,2-4,7-14H2,1H3
• InChIKey: DGPZUBPJKAYLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.726013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.17976
• LogD (pH = 7.4): -0.41033834
• Log P: 0.6618627
• 摩尔折射率: 95.6088 cm^3
• 极化性: 37.111755 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.33
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 4