4-(4-fluoro-3-methylbenzoyl)-2-methyl-1-(propan-2-yl)piperazine

• ChemBase编号: 542256
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)CC(N(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCN(CC1C)C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C16H23FN2O/c1-11(2)19-8-7-18(10-13(19)4)16(20)14-5-6-15(17)12(3)9-14/h5-6,9,11,13H,7-8,10H2,1-4H3
• InChIKey: DQOQXFZMIRVFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-3-methylbenzoyl)-2-methyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-(4-fluoro-3-methylbenzoyl)-1-isopropyl-2-methylpiperazine
• 别名: 4-(4-fluoro-3-methylbenzoyl)-1-isopropyl-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7978597
• LogD (pH = 7.4): 2.4987423
• Log P: 2.9644392
• 摩尔折射率: 79.8237 cm^3
• 极化性: 30.109255 Å^3
• 极化表面积: 23.55 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: 2.4
• LOG S: -3.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2