1-(2-fluorophenyl)-4-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 548299
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C25H28FN5O/c26-22-9-2-4-11-24(22)29-17-15-28(16-18-29)20-7-5-13-30(19-20)25(32)21-8-1-3-10-23(21)31-14-6-12-27-31/h1-4,6,8-12,14,20H,5,7,13,15-19H2
• InChIKey: YWSTXSJGBHEZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{1-[2-(pyrazol-1-yl)benzoyl]piperidin-3-yl}piperazine
• 别名: 1-(2-fluorophenyl)-4-{1-[2-(1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0467718
• LogD (pH = 7.4): 3.5202248
• Log P: 3.7222075
• 摩尔折射率: 125.2868 cm^3
• 极化性: 47.270885 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: 3.37
• LOG S: -5.02
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4