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

• ChemBase编号: 590657
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-14-6-9-22(10-7-14)18(24)12-17-19(25)21-8-11-23(17)13-15-2-4-16(20)5-3-15/h2-5,14,17H,6-13H2,1H3,(H,21,25)
• InChIKey: VURGOZBTNSTODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.42699 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
• Acid pKa: 13.637346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96675175
• LogD (pH = 7.4): 1.4728705
• Log P: 1.4852834
• 摩尔折射率: 94.4871 cm^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -1.73