3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 654815
• 分子式: C19H21ClFN3O2
• 平均质量: 377.8403432
• 单一同位素质量: 377.13063283
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C19H21ClFN3O2/c1-12-10-13(2)22(3)18(25)17(12)19(26)24-8-6-23(7-9-24)14-4-5-16(21)15(20)11-14/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: FYQAKCUDPPADIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3985894
• LogD (pH = 7.4): 2.3986106
• Log P: 2.398611
• 摩尔折射率: 102.3028 cm^3
• 极化性: 37.499542 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.01
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2