methyl 4-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 468802
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCC(=O)OC)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O4/c1-27-19-7-5-17(6-8-19)22-12-14-23(15-13-22)18-4-3-11-24(16-18)20(25)9-10-21(26)28-2/h5-8,18H,3-4,9-16H2,1-2H3
• InChIKey: RNEFQCOMFYJEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate
• 别名: methyl 4-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7152593
• LogD (pH = 7.4): 0.98600996
• Log P: 1.4525982
• 摩尔折射率: 108.1638 cm^3
• 极化性: 41.82328 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.14
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5