3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 445627
• 分子式: C19H24F3N3O3
• 平均质量: 399.4073696
• 单一同位素质量: 399.1769763
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O3/c20-19(21,22)15-4-2-1-3-13(15)12-25-10-7-23-18(28)16(25)11-17(27)24-8-5-14(26)6-9-24/h1-4,14,16,26H,5-12H2,(H,23,28)
• InChIKey: XTJRQHKWMABMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-4-[2-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.663312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.043480545
• LogD (pH = 7.4): 0.3941334
• Log P: 0.40110433
• 摩尔折射率: 97.2781 cm^3
• 极化性: 36.691933 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.23
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5