3-{2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 658357
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C1(CC(=O)N2CCN(c3cc(cc(c3)C)C)CC2)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1cc(C)cc(c1)C)C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)25-6-5-22-21(27)19(25)14-20(26)24-9-7-23(8-10-24)18-12-16(3)11-17(4)13-18/h11-13,15,19H,5-10,14H2,1-4H3,(H,22,27)
• InChIKey: RSGNGEMICLCKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one
• 别名: 3-{2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.28507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5292905
• LogD (pH = 7.4): 1.8815055
• Log P: 2.0191886
• 摩尔折射率: 108.7659 cm^3
• 极化性: 41.423756 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4