1-[(3-fluorophenyl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 495089
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(F)ccc2)CC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O2/c1-20-17-15(6-3-7-21-17)18(25)23-9-8-22(16(24)12-23)11-13-4-2-5-14(19)10-13/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: IUYQCLUJJUBBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-{[2-(methylamino)-3-pyridinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3690747
• LogD (pH = 7.4): 1.5812646
• Log P: 1.5848444
• 摩尔折射率: 93.8404 cm^3
• 极化性: 34.2341 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3