ethyl 4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 524100
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(C(CN(C2CCN(C(=O)OCC)CC2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C20H33N3O4/c1-3-26-20(25)21-9-6-17(7-10-21)22-11-12-23(18(14-22)8-13-24)15-19-5-4-16(2)27-19/h4-5,17-18,24H,3,6-15H2,1-2H3
• InChIKey: BTZHLWYAQCDJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0299098
• LogD (pH = 7.4): -0.25702715
• Log P: 0.6809945
• 摩尔折射率: 105.1138 cm^3
• 极化性: 40.71441 Å^3
• 极化表面积: 69.39 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.63
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5