3-(4-fluorophenyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-one

• ChemBase编号: 382487
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C19H18FN5O/c20-15-6-4-14(5-7-15)17-18(26)21-10-12-24(17)13-16-3-1-11-25(16)19-22-8-2-9-23-19/h1-9,11,17H,10,12-13H2,(H,21,26)
• InChIKey: SMUMLGHBVSEKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.2065735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2363544
• LogD (pH = 7.4): 2.352064
• Log P: 2.3537612
• 摩尔折射率: 106.2497 cm^3
• 极化性: 36.325077 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.13
• LOG S: -3.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4