4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 732961
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O3/c19-14-3-1-2-12(17(14)20)11-23-9-6-21-18(26)15(23)10-16(25)22-7-4-13(24)5-8-22/h1-3,13,15,24H,4-11H2,(H,21,26)
• InChIKey: OWSXWHUDDXHUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2,3-difluorobenzyl)-3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.813964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32412848
• LogD (pH = 7.4): -0.19329971
• Log P: -0.19134028
• 摩尔折射率: 91.7372 cm^3
• 极化性: 34.9974 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -1.2
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4