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

• ChemBase编号: 862173
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3ncccc3C)CC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C24H29FN4O2/c1-18-4-3-10-26-23(18)27-12-14-28(15-13-27)24(31)20-7-8-22(30)29(17-20)11-9-19-5-2-6-21(25)16-19/h2-6,10,16,20H,7-9,11-15,17H2,1H3
• InChIKey: WHYCCASJGVWYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7328285
• LogD (pH = 7.4): 2.7769115
• Log P: 2.8919795
• 摩尔折射率: 118.7875 cm^3
• 极化性: 44.657883 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5