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

• ChemBase编号: 469606
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C23H33N3O3/c1-3-24-14-16-25(17-15-24)22(28)9-8-19-10-12-26(13-11-19)23(29)21-7-5-4-6-20(21)18(2)27/h4-7,19H,3,8-17H2,1-2H3
• InChIKey: DHBFVEMMXDLCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-acetylbenzoyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2-acetylbenzoyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-[2-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.479957
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44799376
• LogD (pH = 7.4): 1.1120485
• Log P: 1.3795036
• 摩尔折射率: 115.3049 cm^3
• 极化性: 43.957703 Å^3
• 极化表面积: 60.93 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: 1.62
• LOG S: -1.93
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5