N-ethyl-2-(1-ethyl-3-oxopiperazin-2-yl)-N-[2-(4-fluorophenoxy)ethyl]acetamide

• ChemBase编号: 839062
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(C1C(=O)NCCN1CC)C(=O)N(CCOc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CC)CCNC1=O)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O3/c1-3-21-10-9-20-18(24)16(21)13-17(23)22(4-2)11-12-25-15-7-5-14(19)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,24)
• InChIKey: UEMYBMAXXMQYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1-ethyl-3-oxopiperazin-2-yl)-N-[2-(4-fluorophenoxy)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-(1-ethyl-3-oxopiperazin-2-yl)-N-[2-(4-fluorophenoxy)ethyl]acetamide
• 别名: N-ethyl-2-(1-ethyl-3-oxopiperazin-2-yl)-N-[2-(4-fluorophenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.020272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24908961
• LogD (pH = 7.4): 0.9010598
• Log P: 0.9810906
• 摩尔折射率: 93.2333 cm^3
• 极化性: 36.02058 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8