methyl 3-[1-(1-ethylpiperidin-3-yl)piperidin-4-yl]propanoate

• ChemBase编号: 602765
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: N1(C2CN(CCC2)CC)CCC(CC1)CCC(=O)OC
• Canonical SMILES: CCN1CCCC(C1)N1CCC(CC1)CCC(=O)OC
• InChI: InChI=1S/C16H30N2O2/c1-3-17-10-4-5-15(13-17)18-11-8-14(9-12-18)6-7-16(19)20-2/h14-15H,3-13H2,1-2H3
• InChIKey: ZLFVHELRKVORAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(1-ethylpiperidin-3-yl)piperidin-4-yl]propanoate
• IUPAC传统名: methyl 3-[1-(1-ethylpiperidin-3-yl)piperidin-4-yl]propanoate
• 别名: methyl 3-(1'-ethyl-1,3'-bipiperidin-4-yl)propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2547526
• LogD (pH = 7.4): -0.85663867
• Log P: 1.8833613
• 摩尔折射率: 82.2941 cm^3
• 极化性: 32.55851 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6