4-(5,6-dimethylpyridine-3-carbonyl)-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 744213
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C18H18FN3O2/c1-11-8-14(10-21-12(11)2)18(24)22-7-6-20-17(23)16(22)13-4-3-5-15(19)9-13/h3-5,8-10,16H,6-7H2,1-2H3,(H,20,23)
• InChIKey: IOYNJTZJAIVRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyridine-3-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(5,6-dimethylpyridine-3-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-[(5,6-dimethylpyridin-3-yl)carbonyl]-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.009644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4263996
• LogD (pH = 7.4): 1.4996539
• Log P: 1.5006806
• 摩尔折射率: 87.8144 cm^3
• 极化性: 32.926308 Å^3
• 极化表面积: 62.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.86
• 极化表面积: 62.3 Å^2