4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 499801
• 分子式: C19H25ClFN3O2
• 平均质量: 381.8721032
• 单一同位素质量: 381.16193296
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H25ClFN3O2/c1-13-4-7-23(8-5-13)18(25)11-17-19(26)22-6-9-24(17)12-14-2-3-15(21)10-16(14)20/h2-3,10,13,17H,4-9,11-12H2,1H3,(H,22,26)
• InChIKey: AJSYHQJWQIIXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-chloro-4-fluorobenzyl)-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.936313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9495137
• LogD (pH = 7.4): 2.0872498
• Log P: 2.089328
• 摩尔折射率: 99.2919 cm^3
• 极化性: 38.342724 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -1.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4