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

• ChemBase编号: 795612
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)CN(C(=O)CC2N(C3CCCC3)CCNC2=O)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)C1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-16-11-17(2)13-19(12-16)27-10-9-25(15-22(27)29)21(28)14-20-23(30)24-7-8-26(20)18-5-3-4-6-18/h11-13,18,20H,3-10,14-15H2,1-2H3,(H,24,30)
• InChIKey: BSGDSZODAGBFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-cyclopentyl-3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-[(1-cyclopentyl-3-oxo-2-piperazinyl)acetyl]-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.987958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49278733
• LogD (pH = 7.4): 1.1309755
• Log P: 1.4670941
• 摩尔折射率: 114.9719 cm^3
• 极化性: 44.444977 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -2.55
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4