1-(4-ethylpiperazin-1-yl)-3-[1-(2-methoxyacetyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 730916
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(C(=O)CCC2CCN(C(=O)COC)CC2)CCN(CC1)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C17H31N3O3/c1-3-18-10-12-20(13-11-18)16(21)5-4-15-6-8-19(9-7-15)17(22)14-23-2/h15H,3-14H2,1-2H3
• InChIKey: BOWLJZDXGCXUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methoxyacetyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(2-methoxyacetyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-{3-[1-(methoxyacetyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.837036
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0339372
• LogD (pH = 7.4): -0.47389498
• Log P: -0.2064399
• 摩尔折射率: 90.685 cm^3
• 极化性: 35.23421 Å^3
• 极化表面积: 53.09 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: 0.41
• LOG S: 0.65
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4