1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 374484
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H28FN5O/c1-17-8-10-27(23-17)16-21(28)26-9-2-3-20(15-26)25-13-11-24(12-14-25)19-6-4-18(22)5-7-19/h4-8,10,20H,2-3,9,11-16H2,1H3
• InChIKey: JPLMQJNSEQROLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 1-(4-fluorophenyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.010753575
• LogD (pH = 7.4): 1.6415427
• Log P: 2.0160196
• 摩尔折射率: 119.2484 cm^3
• 极化性: 40.83352 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.27
• LOG S: -3.42
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4