5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one

• ChemBase编号: 846857
• 分子式: C24H30FN5O2
• 平均质量: 439.5257032
• 单一同位素质量: 439.23835345
• SMILES: c1(N2CCN(C(=O)C3CN(C(=O)CC3)CCc3cc(F)ccc3)CC2)nc(cnc1C)C
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C24H30FN5O2/c1-17-15-26-18(2)23(27-17)28-10-12-29(13-11-28)24(32)20-6-7-22(31)30(16-20)9-8-19-4-3-5-21(25)14-19/h3-5,14-15,20H,6-13,16H2,1-2H3
• InChIKey: VJGRSZWKBXCDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one
• 别名: 5-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}-1-[2-(3-fluorophenyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4230611
• LogD (pH = 7.4): 1.4236189
• Log P: 1.423626
• 摩尔折射率: 120.7724 cm^3
• 极化性: 45.548363 Å^3
• 极化表面积: 69.64 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: 1.72
• LOG S: -4.19
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5