1-(2-chloro-6-fluoro-3-methylbenzoyl)-2-(4-methylpiperazine-1-carbonyl)piperazine

• ChemBase编号: 366618
• 分子式: C18H24ClFN4O2
• 平均质量: 382.8601632
• 单一同位素质量: 382.15718193
• SMILES: C(=O)(N1C(C(=O)N2CCN(CC2)C)CNCC1)c1c(c(ccc1F)C)Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNCCN1C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C18H24ClFN4O2/c1-12-3-4-13(20)15(16(12)19)18(26)24-6-5-21-11-14(24)17(25)23-9-7-22(2)8-10-23/h3-4,14,21H,5-11H2,1-2H3
• InChIKey: KCBIOJOJCLCTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• IUPAC传统名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-2-(4-methylpiperazine-1-carbonyl)piperazine
• 别名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-2-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.815145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8093072
• LogD (pH = 7.4): 0.8881197
• Log P: 1.1729466
• 摩尔折射率: 99.2432 cm^3
• 极化性: 37.777866 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.49
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2