6-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperazin-2-one

• ChemBase编号: 767489
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: C1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)NC(=O)CNC1
• Canonical SMILES: O=C1CNCC(N1)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O2/c17-13-3-1-11(2-4-13)12-5-7-20(8-6-12)16(22)14-9-18-10-15(21)19-14/h1-5,14,18H,6-10H2,(H,19,21)
• InChIKey: CCZYZLUEDDBXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperazin-2-one
• IUPAC传统名: 6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperazin-2-one
• 别名: 6-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.923447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.73355895
• LogD (pH = 7.4): 0.12717065
• Log P: 0.16361491
• 摩尔折射率: 80.6714 cm^3
• 极化性: 30.750277 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.71
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2