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

• ChemBase编号: 635239
• 分子式: C20H37N3O3
• 平均质量: 367.52608
• 单一同位素质量: 367.28349206
• SMILES: N1(C(=O)CCC2CCN(CC2)C(CCC(=O)OC)C)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(CCC(=O)OC)C
• InChI: InChI=1S/C20H37N3O3/c1-4-21-13-15-23(16-14-21)19(24)7-6-18-9-11-22(12-10-18)17(2)5-8-20(25)26-3/h17-18H,4-16H2,1-3H3
• InChIKey: ABHAOYLOEUNDPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.3069136
• 摩尔折射率: 104.6873 cm^3
• 极化性: 41.135723 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8195734
• LogD (pH = 7.4): -0.78546077

Provided by Chembridge

• Log P: 2.21
• LOG S: -0.92
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0