methyl 4-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}pentanoate

• ChemBase编号: 555999
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)CCC2CCN(CC2)C(CCC(=O)OC)C)CCN(CC1)c1ccccc1
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C24H37N3O3/c1-20(8-11-24(29)30-2)25-14-12-21(13-15-25)9-10-23(28)27-18-16-26(17-19-27)22-6-4-3-5-7-22/h3-7,20-21H,8-19H2,1-2H3
• InChIKey: SNLKPZKGLKZJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}pentanoate
• IUPAC传统名: methyl 4-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}pentanoate
• 别名: methyl 4-{4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}pentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46141088
• LogD (pH = 7.4): 1.0162604
• Log P: 2.8412259
• 摩尔折射率: 120.4372 cm^3
• 极化性: 46.6592 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8