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

• ChemBase编号: 682198
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2CCN(C(=O)COC)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-17-21(26)23-11-9-18(10-12-23)7-8-20(25)24-15-13-22(14-16-24)19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3
• InChIKey: DSEXQOMZAPNXGS-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.3242254
• LogD (pH = 7.4): 1.3278263
• Log P: 1.3278724
• 摩尔折射率: 106.4349 cm^3
• 极化性: 40.74922 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: 3
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.14
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5