methyl 5-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 726256
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: N1(C(=O)CCC2CCN(C(=O)CCCC(=O)OC)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)CCCC(=O)OC
• InChI: InChI=1S/C20H35N3O4/c1-3-21-13-15-23(16-14-21)19(25)8-7-17-9-11-22(12-10-17)18(24)5-4-6-20(26)27-2/h17H,3-16H2,1-2H3
• InChIKey: LXSNMGXUQWSDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4444903
• LogD (pH = 7.4): 0.11555204
• Log P: 0.3830071
• 摩尔折射率: 104.495 cm^3
• 极化性: 40.84283 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.27
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7