3-{2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl}-4-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 439749
• 分子式: C24H36FN5O2
• 平均质量: 445.5733432
• 单一同位素质量: 445.28530364
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C24H36FN5O2/c1-2-27-13-15-28(16-14-27)20-7-10-29(11-8-20)23(31)17-22-24(32)26-9-12-30(22)18-19-5-3-4-6-21(19)25/h3-6,20,22H,2,7-18H2,1H3,(H,26,32)
• InChIKey: XPZSXAKGGBSYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl}-4-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl}-4-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]-2-oxoethyl}-4-(2-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.451983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8885083
• LogD (pH = 7.4): -0.8047593
• Log P: 0.5786318
• 摩尔折射率: 124.0463 cm^3
• 极化性: 47.947704 Å^3
• 极化表面积: 59.13 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -0.15
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 5