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

• ChemBase编号: 481818
• 分子式: C18H23ClFN3O3
• 平均质量: 383.8449232
• 单一同位素质量: 383.14119751
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H23ClFN3O3/c19-15-9-13(20)2-1-12(15)11-23-8-5-21-18(26)16(23)10-17(25)22-6-3-14(24)4-7-22/h1-2,9,14,16,24H,3-8,10-11H2,(H,21,26)
• InChIKey: XMRYMKHWIYGYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.811433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13018678
• LogD (pH = 7.4): 0.2679221
• Log P: 0.27000245
• 摩尔折射率: 96.3256 cm^3
• 极化性: 37.18056 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: 0.93
• LOG S: -1.11
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4