2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(2-hydroxyethyl)acetamide

• ChemBase编号: 629517
• 分子式: C17H23ClFN3O4
• 平均质量: 387.8336232
• 单一同位素质量: 387.13611213
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)CCO
• InChI: InChI=1S/C17H23ClFN3O4/c18-13-2-1-12(9-14(13)19)11-22-4-3-20-17(26)15(22)10-16(25)21(5-7-23)6-8-24/h1-2,9,15,23-24H,3-8,10-11H2,(H,20,26)
• InChIKey: LTNWLJFNMNEXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(2-hydroxyethyl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N,N-bis(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.771603
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5650187
• LogD (pH = 7.4): -0.43028942
• Log P: -0.42826116
• 摩尔折射率: 95.1859 cm^3
• 极化性: 36.75917 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.8
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8