5-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-1-[(2-fluorophenyl)methyl]piperidin-2-one

• ChemBase编号: 439877
• 分子式: C24H35FN4O2
• 平均质量: 430.5587032
• 单一同位素质量: 430.2744046
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(N3CCN(CC3)CC)CC2)C1)Cc1c(F)cccc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H35FN4O2/c1-2-26-13-15-27(16-14-26)21-9-11-28(12-10-21)24(31)20-7-8-23(30)29(18-20)17-19-5-3-4-6-22(19)25/h3-6,20-21H,2,7-18H2,1H3
• InChIKey: VRJHMCKRKXHPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-1-[(2-fluorophenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-1-[(2-fluorophenyl)methyl]piperidin-2-one
• 别名: 5-{[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]carbonyl}-1-(2-fluorobenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8594527
• LogD (pH = 7.4): -0.16951932
• Log P: 1.2056056
• 摩尔折射率: 120.5359 cm^3
• 极化性: 46.418922 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -0.8
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4