N-[2-(morpholin-4-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 843609
• 分子式: C20H27F3N4O3
• 平均质量: 428.4485896
• 单一同位素质量: 428.2035254
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCOCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCN1CCOCC1
• InChI: InChI=1S/C20H27F3N4O3/c21-20(22,23)16-3-1-2-15(12-16)14-27-7-5-25-19(29)17(27)13-18(28)24-4-6-26-8-10-30-11-9-26/h1-3,12,17H,4-11,13-14H2,(H,24,28)(H,25,29)
• InChIKey: ZNNMLHSMSLOGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[2-(4-morpholinyl)ethyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.645201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38649392
• LogD (pH = 7.4): 0.62745297
• Log P: 0.65951276
• 摩尔折射率: 105.7507 cm^3
• 极化性: 40.103516 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.38
• LOG S: -0.8
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7